 Entering Gaussian System, Link 0=g16
 Input=10_L-serine_conformer07_STD_wB97XD_def2SVPD.in
 Output=10_L-serine_conformer07_STD_wB97XD_def2SVPD.log
 AtFile(1): /user/pierpa/basis_sets/def2SVPD.gbs
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                  0.28148150384D-01      1.0000000
            D    4   1.00
                 19.240334928            0.27039082144D-01
                  5.1178995899           0.13803684743
                  1.6554278827           0.34869086403
                  0.54016355610          0.48594185717
            D    1   1.00
                  0.16211214518           .34374449689
            F    1   1.00
                  0.3450000              1.0000000
            ****
            -Ti     0
            S    6   1.00
              42961.5121850              0.39127635355D-02
               6450.9759169              0.29969820489D-01
               1467.7210915              0.14836352707
                414.20997355             0.51347285324
                134.48715840             1.0335365483
                 46.122209796            0.77854233930
            S    3   1.00
                 89.447762543           -0.28385401259
                 10.223346060            1.6772785333
                  4.1353774271           1.2411928456
            S    3   1.00
                  6.7896181452          -0.78399994518D-02
                  1.1106730691           0.25495493019D-01
                  0.47565975578          0.16061172892D-01
            S    1   1.00
                  0.65986956934D-01      1.0000000
            S    1   1.00
                  0.25210342250D-01      1.0000000
            P    5   1.00
                522.03684782             0.19754179642D-01
                122.68649489             0.14460677619
                 38.572903611            0.54669004165
                 13.672169319            1.0531647540
                  5.0118529359           0.69111213363
            P    3   1.00
                  2.4131928282           0.75803437136
                  0.93252270050          1.3036241399
                  0.35429058390          0.53638653300
            P    1   1.00
                  0.1015610              1.0000000
            P    1   1.00
                  0.35788253200D-01      1.0000000
            D    4   1.00
                 23.465125957            0.26536380115D-01
                  6.3332593832           0.13796453963
                  2.0766489946           0.35312644228
                  0.69027361954          0.48647124166
            D    1   1.00
                  0.21088738554           .33026314258
            F    1   1.00
                  0.5620000              1.0000000
            ****
            -V     0
            S    6   1.00
              47160.3760600              0.14498688908D-02
               7081.4110871              0.11106435251D-01
               1611.1621223              0.55005423585D-01
                454.72940551             0.19060252591
                147.71321208             0.38435022957
                 50.699538950            0.29095546792
            S    3   1.00
                 98.262492669           -0.10942337856
                 11.294293099            0.64539490399
                  4.5853360105           0.47117880777
            S    3   1.00
                  7.6359689588          -0.22454949054
                  1.2539836689           0.72594852764
                  0.53271935387          0.45560582748
            S    1   1.00
                  0.72246239566D-01      1.0000000
            S    1   1.00
                  0.27358087448D-01      1.0000000
            P    5   1.00
                580.55044988             0.97315110917D-02
                136.52341127             0.71531241137D-01
                 42.983958820            0.27197688414
                 15.282798763            0.52618988893
                  5.6202495154           0.34452533498
            P    3   1.00
                  2.7485386415           0.34040396496
                  1.0618550073           0.57983996120
                  0.40235518645          0.23911643083
            P    1   1.00
                  0.1112480              1.0000000
            P    1   1.00
                  0.35000888460D-01      1.0000000
            D    4   1.00
                 27.358434017            0.26641927050D-01
                  7.4540604253           0.13995311726
                  2.4633917847           0.35751066639
                  0.82480925277          0.48488354148
            D    1   1.00
                  0.25257904742           .32332844995
            F    1   1.00
                  0.8310000              1.0000000
            ****
            -Cr     0
            S    6   1.00
              51528.0863490              0.14405823106D-02
               7737.2103487              0.11036202287D-01
               1760.3748470              0.54676651806D-01
                496.87706544             0.18965038103
                161.46520598             0.38295412850
                 55.466352268            0.29090050668
            S    3   1.00
                107.54732999            -0.10932281100
                 12.408671897            0.64472599471
                  5.0423628826           0.46262712560
            S    3   1.00
                  8.5461640165          -0.22711013286
                  1.3900441221           0.73301527591
                  0.56066602876          0.44225565433
            S    1   1.00
                  0.71483705972D-01      1.0000000
            S    1   1.00
                  0.28250687604D-01      1.0000000
            P    5   1.00
                640.48536096             0.96126715203D-02
                150.69711194             0.70889834655D-01
                 47.503755296            0.27065258990
                 16.934120165            0.52437343414
                  6.2409680590           0.34107994714
            P    3   1.00
                  3.0885463206           0.33973986903
                  1.1791047769           0.57272062927
                  0.43369774432          0.24582728206
            P    1   1.00
                  0.1206750              1.0000000
            P    1   1.00
                  0.33978554488D-01      1.0000000
            D    4   1.00
                 27.559479426            0.30612488044D-01
                  7.4687020327           0.15593270944
                  2.4345903574           0.36984421276
                  0.78244754808          0.47071118077
            D    1   1.00
                  0.21995774311           .33941649889
            F    1   1.00
                  1.1470000              1.0000000
            ****
            -Mn     0
            S    6   1.00
              56137.0090370              0.14321304702D-02
               8429.2063943              0.10972509162D-01
               1917.8277233              0.54382468712D-01
                541.36230198             0.18884335129
                176.00069142             0.38198025054
                 60.500477010            0.29156772596
            S    3   1.00
                117.17282882            -0.10933661328
                 13.596973368            0.64305039431
                  5.5483996341           0.45848970584
            S    3   1.00
                  9.4662853530          -0.22538977259
                  1.5595006070           0.72307758657
                  0.65230205868          0.45300721536
            S    1   1.00
                  0.84003734475D-01      1.0000000
            S    1   1.00
                  0.31256098581D-01      1.0000000
            P    5   1.00
                706.00497535             0.95055518167D-02
                166.19728820             0.70356271142D-01
                 52.452061906            0.27005556982
                 18.746932862            0.52574344602
                  6.9282991622           0.34254033223
            P    3   1.00
                  3.4772204938           0.33994073736
                  1.3406906449           0.57203836254
                  0.50498803038          0.23847605831
            P    1   1.00
                  0.1276500              1.0000000
            P    1   1.00
                  0.36336999053D-01      1.0000000
            D    4   1.00
                 35.423264935            0.26985304111D-01
                  9.7814221451           0.14383458648
                  3.2673488767           0.36418958377
                  1.1026472189           0.48152670661
            D    1   1.00
                  0.33743205934           .31458754360
            F    1   1.00
                  1.3260000              1.0000000
            ****
            -Fe     0
            S    6   1.00
              60923.6406430              0.14302254466D-02
               9147.8893982              0.10958790038D-01
               2081.3505927              0.54332554248D-01
                587.55977067             0.18884995009
                191.09043990             0.38253069946
                 65.732730112            0.29308335984
            S    3   1.00
                127.25891928            -0.10964564925
                 14.830913010            0.64387631332
                  6.0653307408           0.45472347323
            S    3   1.00
                 10.449943710           -0.22539639952
                  1.7245228003           0.72164398156
                  0.71772177325          0.44985492922
            S    1   1.00
                  0.91449828308D-01      1.0000000
            S    1   1.00
                  0.33706691021D-01      1.0000000
            P    5   1.00
                773.43750995             0.94325735144D-02
                182.15149714             0.70029620575D-01
                 57.547272758            0.26993651996
                 20.614988935            0.52700011047
                  7.6348557890           0.34284148028
            P    3   1.00
                  3.8719327990           0.33974402988
                  1.4924724132           0.56842594005
                  0.56061284958          0.23649365839
            P    1   1.00
                  0.1349150              1.0000000
            P    1   1.00
                  0.36933633962D-01      1.0000000
            D    4   1.00
                 38.968133419            0.27879664382D-01
                 10.800067078            0.14858319982
                  3.6136457999           0.36905479496
                  1.2129967888           0.47745100883
            D    1   1.00
                  0.36524393170           .31418142304
            F    1   1.00
                  1.5980000              1.0000000
            ****
            -Co     0
            S    6   1.00
              65902.2082570              0.14284614936D-02
               9895.3896027              0.10946072783D-01
               2251.4305789              0.54285953890D-01
                635.61097084             0.18885179079
                206.78820681             0.38301634994
                 71.179242971            0.29443551266
            S    3   1.00
                137.77268040            -0.10990221736
                 16.118079243            0.64455537395
                  6.6030327710           0.45116787924
            S    3   1.00
                 11.479915788           -0.22593846910
                  1.8956426324           0.72231409008
                  0.78466232067          0.44903812296
            S    1   1.00
                  0.98425774432D-01      1.0000000
            S    1   1.00
                  0.35945741932D-01      1.0000000
            P    5   1.00
                843.64358575             0.93866097254D-02
                198.76386994             0.69880208716D-01
                 62.854963098            0.27037070345
                 22.562842280            0.52904786880
                  8.3713209127           0.34357029579
            P    3   1.00
                  4.2858719800           0.34027999036
                  1.6508041817           0.56693392384
                  0.61834231096          0.23617979783
            P    1   1.00
                  0.1413080              1.0000000
            P    1   1.00
                  0.37744197011D-01      1.0000000
            D    4   1.00
                 42.927867612            0.28487788365D-01
                 11.942533053            0.15206951283
                  4.0046495664           0.37310913999
                  1.3413193804           0.47549837676
            D    1   1.00
                  0.40015009743           .31346831424
            F    1   1.00
                  1.9030000              1.0000000
            ****
            -Ni     0
            S    6   1.00
              71074.8032110              0.14260386729D-02
              10672.0209410              0.10928236994D-01
               2428.1389007              0.54212626938D-01
                685.53595148             0.18874768902
                223.10072863             0.38324616985
                 76.842014042            0.29550637144
            S    3   1.00
                148.71122016            -0.11014443059
                 17.459154987            0.64521426988
                  7.1625280665           0.44797838103
            S    3   1.00
                 12.556137125           -0.22645403224
                  2.0735740488           0.72320959286
                  0.85382640602          0.44868026476
            S    1   1.00
                  0.10536766271          1.0000000
            S    1   1.00
                  0.38134087688D-01      1.0000000
            P    5   1.00
                916.73608662             0.93439635610D-02
                216.06139913             0.69737374902D-01
                 68.383914817            0.27073495012
                 24.593843952            0.53078301549
                  9.1392960204           0.34410229438
            P    3   1.00
                  4.7193371746           0.34076082016
                  1.8161849234           0.56580169611
                  0.67840750720          0.23616717361
            P    1   1.00
                  0.1465880              1.0000000
            P    1   1.00
                  0.38905548722D-01      1.0000000
            D    4   1.00
                 47.093832108            0.28982316948D-01
                 13.146463975            0.15494995950
                  4.4170548925           0.37633115111
                  1.4771565078           0.47365096014
            D    1   1.00
                  0.43735921792           .31247837833
            F    1   1.00
                  2.1740000              1.0000000
            ****
            -Cu     0
            S    6   1.00
              76381.3480560              0.14336079896D-02
              11468.7774990              0.10986749865D-01
               2609.4246495              0.54513652465D-01
                736.75033098             0.18990128258
                239.82419958             0.38581959211
                 82.656829252            0.29790607498
            S    3   1.00
                160.13544196            -0.11146778567
                 18.834177695            0.65349301031
                  7.7176595741           0.44770534421
            S    3   1.00
                 13.710846717           -0.22870911122
                  2.2349895670           0.73464423031
                  0.87818360069          0.43273070874
            S    1   1.00
                  0.87187458064D-01      1.0000000
            S    1   1.00
                  0.32969114665D-01      1.0000000
            P    5   1.00
                991.24075782             0.93878498798D-02
                233.69376116             0.70208282458D-01
                 74.020930927            0.27323522220
                 26.664967447            0.53580792728
                  9.9192087478           0.34575794906
            P    3   1.00
                  5.1519553926           0.34229108083
                  1.9638205828           0.56456592484
                  0.71560097037          0.24078584318
            P    1   1.00
                  0.1550650              1.0000000
            P    1   1.00
                  0.38734214974D-01      1.0000000
            D    4   1.00
                 47.335049590            0.32375547758D-01
                 13.161666077            0.16810218684
                  4.3693777244           0.38477707982
                  1.4132925109           0.46147880178
            D    1   1.00
                  0.38878001452           .32388873258
            F    1   1.00
                  2.2330000              1.0000000
            ****
            -Zn     0
            S    6   1.00
              82000.7116290              0.14210764000D-02
              12312.4717770              0.10891499487D-01
               2801.3944193              0.54057188059D-01
                790.99424302             0.18847463904
                257.56551079             0.38346549346
                 88.814933400            0.29723794197
            S    3   1.00
                171.86353716            -0.11051849523
                 20.302534785            0.64607716984
                  8.3464123068           0.44220117322
            S    3   1.00
                 14.847536940           -0.22705309278
                  2.4495029507           0.72433217935
                  0.99845821824          0.44836495592
            S    1   1.00
                  0.11891307937          1.0000000
            S    1   1.00
                  0.42297428760D-01      1.0000000
            P    5   1.00
               1071.5185372              0.92767797235D-02
                252.69712152             0.69541149434D-01
                 80.100829126            0.27156772564
                 28.903393172            0.53401355573
                 10.768899879            0.34501323446
            P    3   1.00
                  5.6446212530           0.34129600164
                  2.1678291347           0.56390521973
                  0.80540898341          0.23676109735
            P    1   1.00
                  0.1624550              1.0000000
            P    1   1.00
                  0.42022716037D-01      1.0000000
            D    4   1.00
                 56.088939191            0.29588869140D-01
                 15.751908917            0.158725714045
                  5.3115812367           0.379762291591
                  1.7737904917           0.468989591719
            D    1   1.00
                  0.51975583665           .309071490776
            F    1   1.00
                  2.6140000              1.0000000
            ****
            -Ga     0
            S    6   1.00
              87842.1262960              0.14271588798D-02
              13189.4964020              0.10938894097D-01
               3000.9482141              0.54308200127D-01
                847.38425966             0.18951055983
                276.00980642             0.38615185918
                 95.216672071            0.30051082719
            S    3   1.00
                184.00703968            -0.11124461963
                 21.827051433            0.64831322918
                  9.0026963761           0.44358383594
            S    3   1.00
                 16.033176938           -0.23014299555
                  2.6707724878           0.72946861516
                  1.1252834170           0.46214976951
            S    1   1.00
                  0.15967608829          1.0000000
            S    1   1.00
                  0.57643044753D-01      1.0000000
            S    1   1.00
                  0.31819812628D-01      1.0000000
            P    5   1.00
               1167.2665844              0.90974021307D-02
                275.38062789             0.68456273343D-01
                 87.375073070            0.26922293888
                 31.597254670            0.53507897882
                 11.824122798            0.35279062760
            P    3   1.00
                  6.2881845133           0.33938244530
                  2.5199853240           0.56871947608
                  1.0169726306           0.27717694939
            P    1   1.00
                  0.24748373604          1.0000000
            P    1   1.00
                  0.66685294163D-01      1.0000000
            D    4   1.00
                 65.354237674            0.27370146382D-01
                 18.504656747            0.15099463976
                  6.3179620632           0.37485328545
                  2.1641389426           0.47510606851
            D    1   1.00
                  0.66693092754           .29843287401
            D    1   1.00
                  0.2070000              1.0000000
            D    1   1.00
                  0.49799390975D-01      1.0000000
            ****
            -Ge     0
            S    6   1.00
              93889.8366420              0.14233976060D-02
              14097.4975280              0.10910795654D-01
               3207.5477309              0.54183705943D-01
                905.76727269             0.18922820349
                295.11014693             0.38612847001
                101.84713141             0.30164050736
            S    3   1.00
                196.56719662            -0.11118770940
                 23.405292522            0.64616007369
                  9.6839116702           0.44188904568
            S    3   1.00
                 17.269736544           -0.23027421375
                  2.8964622160           0.73017169398
                  1.2553621412           0.46197222255
            S    1   1.00
                  0.20213081492          1.0000000
            S    1   1.00
                  0.73867910982D-01      1.0000000
            S    1   1.00
                  0.43410224935D-01      1.0000000
            P    5   1.00
               1259.2085995              0.90115464252D-02
                297.15626382             0.67986841689D-01
                 94.353387522            0.26853856488
                 34.176329677            0.53659649219
                 12.816139615            0.35633514961
            P    3   1.00
                  6.8471029784           0.33900693119
                  2.7717363939           0.56809365264
                  1.1458418175           0.27246539884
            P    1   1.00
                  0.30679631536          1.0000000
            P    1   1.00
                  0.89283644115D-01      1.0000000
            D    4   1.00
                 74.782168177            0.25755860205D-01
                 21.310849759            0.14536816132
                  7.3464792363           0.37134209859
                  2.5656271395           0.48002998436
            D    1   1.00
                  0.81981773070           .28978790744
            D    1   1.00
                  0.2460000              1.0000000
            D    1   1.00
                  0.66328328796D-01      1.0000000
            ****
            -As     0
            S    6   1.00
             100146.5255400              0.14258349617D-02
              15036.8617110              0.10930176963D-01
               3421.2902833              0.54294174610D-01
                966.16965717             0.18976078153
                314.87394026             0.38775195453
                108.70823790             0.30402812040
            S    3   1.00
                209.54238950            -0.11162094204
                 25.038221139            0.64697607762
                 10.390964343            0.44223608673
            S    3   1.00
                 18.555090093           -0.22994190569
                  3.1281217449           0.73319107613
                  1.3884885073           0.45533653943
            S    1   1.00
                  0.24714362141          1.0000000
            S    1   1.00
                  0.91429428670D-01      1.0000000
            S    1   1.00
                  0.55939685220D-01      1.0000000
            P    5   1.00
               1355.6443507              0.89182507898D-02
                319.99929270             0.67454750717D-01
                101.67734092             0.26759772110
                 36.886323845            0.53776844520
                 13.861115909            0.35992570244
            P    3   1.00
                  7.4260666912           0.34036849637
                  3.0316247187           0.57030149334
                  1.2783078340           0.26606170238
            P    1   1.00
                  0.37568503356          1.0000000
            P    1   1.00
                  0.11394805454          1.0000000
            D    4   1.00
                 84.445514539            0.24518402724D-01
                 24.190416102            0.14107454677
                  8.4045015119           0.36875228915
                  2.9808970748           0.48409561362
            D    1   1.00
                  0.97909243359           .28250268781
            D    1   1.00
                  0.2930000              1.0000000
            D    1   1.00
                  0.84097628016D-01      1.0000000
            ****
            -Se     0
            S    6   1.00
             106612.2002700              0.14274889113D-02
              16007.6047010              0.10943525114D-01
               3642.1699707              0.54374171596D-01
               1028.5912993              0.19018092947
                335.30298888             0.38913021696
                115.80129154             0.30620207088
            S    3   1.00
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            ****
            -Sb     0
            S    6   1.00
                372.76139166             0.15878057239D-02
                 22.689478596           -0.15027605583
                 18.391547037            0.35915813039
                  7.6406271414          -0.74805091065
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            S    2   1.00
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            S    1   1.00
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                 10.052739237           -0.41511149340
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            P    1   1.00
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            P    1   1.00
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                 18.504059617           -0.54952972010D-02
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                  1.7142196009           0.51273377761
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            D    1   1.00
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            ****
            -Te     0
            S    6   1.00
                396.47954659             0.26307731203D-02
                 21.919773309           -0.13203517066
                 18.061271390            0.36203197834
                  8.1403463241          -0.75591120276
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            S    2   1.00
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            S    1   1.00
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            S    1   1.00
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                 10.433943171           -0.41205302672
                  1.3623024763           0.78760578076
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            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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                 18.884095378           -0.35221408938D-02
                  4.2527304630           0.28254216065
                  1.8757557092           0.52039372916
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            D    1   1.00
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            D    1   1.00
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            ****
            -I     0
            S    6   1.00
                445.90489176             0.20037290389D-02
                 23.336842412           -0.14989397324
                 19.583446104            0.36436474913
                  8.5112089186          -0.75538138199
                  2.1996161861           0.82816359356
                  1.0668970454           0.42161048110
            S    2   1.00
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            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            P    4   1.00
                 20.499027254            0.77159335656D-01
                 10.558754576           -0.38370372780
                  1.5015895485           0.83554174719
                  0.64597173095          0.16787259488
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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                 51.235354920            0.40345130346D-02
                 15.616239482           -0.50768108881D-02
                  4.5266002139           0.29151065356
                  2.0529808766           0.51145783605
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            D    1   1.00
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            D    1   1.00
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            ****
            -Xe     0
            S    5   1.00
               6420.2481656              0.25092173886D-03
                983.54530664             0.16251948178D-02
                219.43881364             0.46037106451D-02
                 23.012587807           -0.14698707182
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            S    2   1.00
                 11.752550163            0.66038420156
                  6.2390917199           0.38470524721
            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            P    4   1.00
                 13.960683826           -0.50950157807D-01
                  4.0928947097           0.36669211800
                  2.2546815460           0.72619456861
                  1.1546596184           0.35555871740
            P    3   1.00
                193.81432545             0.95394802497D-03
                 21.725228086            0.57393353332D-01
                  9.8891605641          -0.27974266640
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    6   1.00
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                 38.727062692            0.60897654151D-02
                 15.377328089           -0.92782985596D-02
                  5.2602537686           0.22890785589
                  2.6590627424           0.44434407051
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            D    1   1.00
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            D    1   1.00
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            D    1   1.00
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            F    1   1.00
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            ****
            -Cs     0
            S    3   1.00
                  5.8778113443           0.12859994983
                  4.3631538286          -0.34632569725
                  1.8048475155           0.69930637051
            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            P    4   1.00
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                  1.9656663360          -0.25019961976
                  0.47689195212          0.55660850066
                  0.21529749588          0.58218553406
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    1   1.00
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            D    1   1.00
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            ****
            -Ba     0
            S    3   1.00
                  2.3961900000          -5.9554766710
                  2.2433050000           6.6805648241
                  0.71740200000         -0.57055347037
            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            P    4   1.00
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                  2.5207180000          -1.0707548832
                  0.67578180854          0.34940781448
                  0.31985844531          0.65041110673
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  0.1038910              0.4732600
            D    1   1.00
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            F    4   1.00
                 10.00                   0.073
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                  1.00                   0.350
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            ****
            -La     0
            S    2   1.00
                  5.0873990000          -0.44173707857
                  4.2709780000           0.85812489720
            S    1   1.00
                  2.1823803999           1.0000000
            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            P    4   1.00
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                  2.3820950000           0.51718364643673D+00
                  0.67246658081         -0.44823115995325D+00
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            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  0.89049882672          0.25137236211233D+00
                  0.32947291040          0.44604068239531D+00
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            D    1   1.00
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            ****
            -Hf     0
            S    2   1.00
                 14.592485000           -0.80196298812
                 11.547491000            1.5261602829
            S    1   1.00
                  4.9112973928           1.0000000
            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            P    4   1.00
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                  5.9599790000          -0.83713508620273
                  1.0921117054           0.50570506286223
                  0.49702823217          0.51965388690539
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  1.3077987772           0.18409232564002
                  0.53272310298          0.41484423515705
                  0.20564954488          0.44224303496859
            D    1   1.00
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            F    1   1.00
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            ****
            -Ta     0
            S    2   1.00
                 14.400000000            0.99343296745
                 12.000000000           -1.6510077975
            S    1   1.00
                  5.0701477302           1.0000000
            S    1   1.00
                  0.86033356487          1.0000000
            S    1   1.00
                  0.37158938894          1.0000000
            S    1   1.00
                  0.10745336254          1.0000000
            S    1   1.00
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                  5.6984100000          -0.46968874449
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                  0.54478533555          0.52298161137
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  0.61042908544          0.42959071631
                  0.24216276510          0.43497228231503D+00
            D    1   1.00
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            ****
            -W     0
            S    2   1.00
                 15.000000000           -0.53315505392
                 12.000000000            1.0014141748
            S    1   1.00
                  5.2610967725           1.0000000
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                  0.11585976646          1.0000000
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                  6.0848760000          -0.66720686321
                  1.2523777812           0.52090351989
                  0.58569208922          0.51885687511
            P    1   1.00
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            D    4   1.00
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                  0.69187452392          0.44121676843
                  0.27865835325          0.43158409241461D+00
            D    1   1.00
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            ****
            -Re     0
            S    2   1.00
                 14.781862000           -1.1395193885
                 12.324075000            1.9371421121
            S    1   1.00
                  5.5098597284           1.0000000
            S    1   1.00
                  0.98874104687          1.0000000
            S    1   1.00
                  0.42833312030          1.0000000
            S    1   1.00
                  0.12296804533          1.0000000
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            P    4   1.00
                  7.4040050000           0.54510937865
                  6.3502060000          -0.76096056536
                  1.3311713455           0.53252276765
                  0.62659600547          0.51483045040
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  0.78702048429          0.45160766937
                  0.32069843172          0.43261236265745D+00
            D    1   1.00
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                  0.4898900              1.0000000
            ****
            -Os     0
            S    2   1.00
                 15.286736000           -1.0647114485
                 12.700638000            1.8433193269
            S    1   1.00
                  5.7094832504           1.0000000
            S    1   1.00
                  1.0689228744           1.0000000
            S    1   1.00
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            S    1   1.00
                  0.13253456992          1.0000000
            S    1   1.00
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            P    4   1.00
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                  6.3036410000          -0.56379438345
                  1.4351579676           0.52360040577
                  0.68442749722          0.52445339821
            P    1   1.00
                  0.28347394974          1.0000000
            P    1   1.00
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            P    1   1.00
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            D    4   1.00
                  3.5808150000          -0.42773932262
                  3.1961650000           0.44501403992
                  1.0550226354           0.43689459722
                  0.41588406618          0.48220605798770D+00
            D    1   1.00
                  0.14653507868          1.0000000
            F    1   1.00
                  0.5506500              1.0000000
            ****
            -Ir     0
            S    2   1.00
                 15.293709000           -1.6731899791
                 13.573682000            2.3934378976
            S    1   1.00
                  5.8213436542           1.0000000
            S    1   1.00
                  1.1520364268           1.0000000
            S    1   1.00
                  0.51104895338          1.0000000
            S    1   1.00
                  0.14084043578          1.0000000
            S    1   1.00
                  0.49828673085D-01      1.0000000
            P    4   1.00
                  8.6697960000           0.21469187346391
                  6.2456140000          -0.44863071815131
                  1.5657036153           0.50653393256771
                  0.75577412863          0.54052273352337
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  3.3617430000           0.56835425804006
                  1.1177053710           0.44304381513032
                  0.44322534858          0.47078394930144
            D    1   1.00
                  0.15641305125          1.0000000
            F    1   1.00
                  0.6100800              1.0000000
            ****
            -Pt     0
            S    2   1.00
                 16.559563000           -0.53808800717
                 13.892440000            0.91402161377
            S    1   1.00
                  5.8531044732           1.0000000
            S    1   1.00
                  1.2498640609           1.0000000
            S    1   1.00
                  0.55606439459          1.0000000
            S    1   1.00
                  0.13793093812          1.0000000
            S    1   1.00
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            P    4   1.00
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                  7.2000000000          -0.95441807252
                  1.5588402917           0.57140490320
                  0.73230402180          0.49508234268
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  0.93629991261          0.46533857641
                  0.37160028160          0.41129165525
            D    1   1.00
                  0.13155928617          1.0000000
            F    1   1.00
                  0.6681300              1.0000000
            ****
            -Au     0
            S    2   1.00
                 20.115299000           -0.15910719389
                 12.193477000            0.79105526778
            S    1   1.00
                  6.0735294368           1.0000000
            S    1   1.00
                  1.3174451569           1.0000000
            S    1   1.00
                  0.58596768244          1.0000000
            S    1   1.00
                  0.13875427354          1.0000000
            S    1   1.00
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            P    4   1.00
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                  7.3353260000          -0.72681584494
                  1.6575296365           0.57315511417
                  0.78159310216          0.49579068859
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  3.5682570000           0.40197233762
                  1.2345757130           0.46001988624
                  0.48190232338          0.46152130957882D+00
            D    1   1.00
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            F    1   1.00
                  0.7248200              1.0000000
            ****
            -Hg     0
            S    2   1.00
                 26.842049000           -0.26845096483D-01
                 10.320909000            0.81771278143
            S    1   1.00
                  6.3656242291           1.0000000
            S    1   1.00
                  1.3898932095           1.0000000
            S    1   1.00
                  0.63706742699          1.0000000
            S    1   1.00
                  0.16047725098          1.0000000
            S    1   1.00
                  0.56410423453D-01      1.0000000
            P    4   1.00
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                  7.1690950000          -0.44026342153
                  1.7559567931           0.58406314464
                  0.83145670425          0.49359746203
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  3.4800000000           0.37748470203231
                  1.2535869926           0.48342275878173
                  0.50841366863          0.43493523158359
            D    1   1.00
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            F    1   1.00
                  0.7956900              1.0000000
            ****
            -Tl     0
            S    6   1.00
                 45.356924655            0.50938157397D-02
                 20.278843336           -0.14805704314
                 14.420612394            0.36768453564
                  6.2161909754          -0.66820394623
                  1.5002511178           0.96232806743
                  0.76330879305          0.33175999361
            S    2   1.00
                  7.8193195283          -0.18828631537D-01
                  1.3176904042           0.32093431467
            S    1   1.00
                  0.17643545481          1.0000000
            S    1   1.00
                  0.65296835238D-01      1.0000000
            S    1   1.00
                  0.24592841139D-01      1.0000000
            P    4   1.00
                  9.0323058024           0.22738839085
                  7.5356419671          -0.35117975889
                  1.0521421998           0.25690085604
                  0.50303932656          0.84549942764D-01
            P    1   1.00
                  2.0067660913           1.0000000
            P    1   1.00
                  0.16675605056          1.0000000
            P    1   1.00
                  0.48596401464D-01      1.0000000
            D    5   1.00
                  9.4421940760           0.58250776986D-01
                  7.4410003381          -0.11789199301
                  1.9831617772           0.34232057636
                  0.91671748567          0.47557282350
                  0.39647207885          0.30528029435
            D    1   1.00
                  0.15500000000          1.0000000
            D    1   1.00
                  0.39237960293D-01      1.0000000
            ****
            -Pb     0
            S    6   1.00
                 55.727520333            0.29681153058D-02
                 20.302912827           -0.14352634362
                 14.558628750            0.37554188507
                  6.5370530973          -0.67253099800
                  1.5933900686           0.95887533909
                  0.83051419711          0.32593632538
            S    2   1.00
                  8.0719473648          -0.20412061217D-01
                  1.4165737490           0.32865829049
            S    1   1.00
                  0.20418933370          1.0000000
            S    1   1.00
                  0.77159007761D-01      1.0000000
            S    1   1.00
                  0.33059793391D-01      1.0000000
            P    4   1.00
                  9.5531412199           0.20542943990
                  7.5327685129          -0.36407590058
                  1.1185539567           0.32217481686
                  0.53739855255          0.96677743015D-01
            P    1   1.00
                  2.1359869828           1.0000000
            P    1   1.00
                  0.20027494801          1.0000000
            P    1   1.00
                  0.63408011513D-01      1.0000000
            D    5   1.00
                 13.494505735            0.11571042371D-01
                  7.0609770411          -0.66746645076D-01
                  2.1581835375           0.33978760942
                  1.0148541418           0.48523039273
                  0.44632672920          0.29682924018
            D    1   1.00
                  0.17500000000          1.0000000
            D    1   1.00
                  0.50585085346D-01      1.0000000
            ****
            -Bi     0
            S    6   1.00
                175.19632102             0.80278879028D-03
                 19.820147783           -0.14624461250
                 14.960110102            0.37435719885
                  6.7065785571          -0.68476017748
                  1.7391967524           0.90967322081
                  0.94504730591          0.38695797807
            S    2   1.00
                  8.4636832909          -0.20037183144D-01
                  1.5317838545           0.31054408682
            S    1   1.00
                  0.23405391503          1.0000000
            S    1   1.00
                  0.90268814613D-01      1.0000000
            S    1   1.00
                  0.41577775054D-01      1.0000000
            P    4   1.00
                 10.672046293            0.14391258793
                  7.1992185915          -0.37994608603
                  1.5359697528           0.53268032065
                  0.72201275727          0.23037698678
            P    1   1.00
                  2.8508661858           1.0000000
            P    1   1.00
                  0.23769418731          1.0000000
            P    1   1.00
                  0.78768140453D-01      1.0000000
            D    5   1.00
                 15.834273510            0.85062993231D-02
                  7.0956896087          -0.65954380016D-01
                  2.3363137007           0.33707163406
                  1.1208861366           0.49128719933
                  0.50309487376          0.29095930644
            D    1   1.00
                  0.20000000000          1.0000000
            D    1   1.00
                  0.62256480090D-01      1.0000000
            ****
            -Po     0
            S    6   1.00
                278.13783916             0.91690497839D-03
                 19.659291105           -0.14713009283
                 15.016229647            0.38790413631
                  7.1149978720          -0.67059966298
                  1.7879214122           0.91212928327
                  0.94021655206          0.29153755200
            S    2   1.00
                  8.7584161749          -0.21561417525D-01
                  1.6503945866           0.31638990001
            S    1   1.00
                  0.26329582133          1.0000000
            S    1   1.00
                  0.10190654304          1.0000000
            S    1   1.00
                  0.36854928339D-01      1.0000000
            P    4   1.00
                 10.445945973            0.23631841405
                  8.0293101888          -0.45017818996
                  1.3588798023           0.44160334658
                  0.66829182929          0.14575285544
            P    1   1.00
                  2.4460635387           1.0000000
            P    1   1.00
                  0.27242942777          1.0000000
            P    1   1.00
                  0.88796031338D-01      1.0000000
            P    1   1.00
                  0.24278917089D-01      1.0000000
            D    5   1.00
                 18.292670150            0.72030963652D-02
                  7.1695578539          -0.66160544754D-01
                  2.5029225180           0.34363449378
                  1.2115945443           0.50529101033
                  0.54713334240          0.28301155453
            D    1   1.00
                  0.21500000000          1.0000000
            D    1   1.00
                  0.60680939679D-01      1.0000000
            ****
            -At     0
            S    6   1.00
                303.23376176             0.63504969788D-03
                 20.289449240           -0.13823165350
                 15.383783126            0.38333193283
                  7.4702184232          -0.66837560338
                  1.8731608346           0.91545877992
                  0.97426847543          0.25559567998
            S    2   1.00
                  8.9610112498          -0.23092977605D-01
                  1.7804284294           0.31690635939
            S    1   1.00
                  0.29269461143          1.0000000
            S    1   1.00
                  0.11395353119          1.0000000
            S    1   1.00
                  0.42558321816D-01      1.0000000
            P    4   1.00
                 10.722023134            0.26194870008
                  8.4823338656          -0.46607228264
                  1.3474291294           0.42119853309
                  0.62824011467          0.10643224457
            P    1   1.00
                  2.4814896839           1.0000000
            P    1   1.00
                  0.31036518470          1.0000000
            P    1   1.00
                  0.10144862043          1.0000000
            P    1   1.00
                  0.26996558228D-01      1.0000000
            D    5   1.00
                 20.799819604            0.65227965381D-02
                  7.1664616770          -0.67780885217D-01
                  2.6934397048           0.33954991335
                  1.3175112423           0.50899559178
                  0.59997066293          0.27526771759
            D    1   1.00
                  0.23500000000          1.0000000
            D    1   1.00
                  0.67929272623D-01      1.0000000
            ****
            -Rn     0
            S    5   1.00
               5187.7442468              0.16097034848D-03
                768.14491207             0.10508214789D-02
                159.35182065             0.27375438093D-02
                 21.863432724           -0.55045904905
                 18.388689978            0.78321373922
            S    2   1.00
                 24.816226448           -0.82636797204D-01
                  7.2923301677           1.0926256000
            S    1   1.00
                  2.0850437166           1.0000000
            S    1   1.00
                  1.0915245945           1.0000000
            S    1   1.00
                  0.34915708428          1.0000000
            S    1   1.00
                  0.13648422952          1.0000000
            S    1   1.00
                  0.46837581728D-01      1.0000000
            P    4   1.00
                  9.0845000304          -0.23093917426
                  6.2631489717           0.39747614192
                  2.2545193734           0.83026693838
                  1.1180666918           0.51467013112
            P    3   1.00
                194.68918723             0.26265814046D-03
                 11.210013525            0.19952302621
                  7.5298316489          -0.45994479561
            P    1   1.00
                  0.47444492594          1.0000000
            P    1   1.00
                  0.20172354616          1.0000000
            P    1   1.00
                  0.79503144392D-01      1.0000000
            P    1   1.00
                  0.22264519316D-01      1.0000000
            D    6   1.00
                 75.302723665            0.73590238429D-03
                 17.965913830            0.89490827389D-02
                  7.3741298033          -0.76641663693D-01
                  3.2296258578           0.22975404602
                  1.7937840508           0.43991495311
                  0.94633319732          0.35259395198
            D    1   1.00
                  0.46860482223          1.0000000
            D    1   1.00
                  0.20000000000          1.0000000
            D    1   1.00
                  0.68815941916D-01      1.0000000
            F    1   1.00
                  2.1000000              1.0000000
            F    1   1.00
                  0.4180600              1.0000000
            ****
            
            -RB     0
            RB-ECP     3     28
            f potential
              1
            2      3.8431140            -12.3169000
            s-f potential
              3
            2      5.0365510             89.5001980
            2      1.9708490              0.4937610
            2      3.8431140             12.3169000
            p-f potential
              3
            2      4.2583410             58.5689740
            2      1.4707090              0.4317910
            2      3.8431140             12.3169000
            d-f potential
              3
            2      3.0231270             26.2248980
            2      0.6503830              0.9628390
            2      3.8431140             12.3169000
            -SR     0
            SR-ECP     3     28
            f potential
              1
            2      4.6339750            -15.8059920
            s-f potential
              3
            2      7.4000740            135.4794300
            2      3.6063790             17.5344630
            2      4.6339750             15.8059920
            p-f potential
              3
            2      6.4848680             88.3597090
            2      3.2880530             15.3943720
            2      4.6339750             15.8059920
            d-f potential
              3
            2      4.6228410             29.8889870
            2      2.2469040              6.6594140
            2      4.6339750             15.8059920
            -Y     0
            Y-ECP     3     28
            f potential
              2
            2      6.5842120            -19.12219811
            2      3.2921060             -2.43637543
            s-f potential
              4
            2      7.4880494            135.15384412
            2      3.7440247             15.55244130
            2      6.5842120             19.12219811
            2      3.2921060              2.43637543
            p-f potential
              4
            2      6.4453772             87.78499167
            2      3.2226886             11.56406599
            2      6.5842120             19.12219811
            2      3.2921060              2.43637543
            d-f potential
              4
            2      4.6584472             29.70100072
            2      2.3292236              5.53996847
            2      6.5842120             19.12219811
            2      3.2921060              2.43637543
            -ZR     0
            ZR-ECP     3     28
            f potential
              2
            2      7.5400000            -21.09377605
            2      3.7700000             -3.08069427
            s-f potential
              4
            2      8.2000000            150.26759106
            2      4.0897278             18.97621650
            2      7.5400000             21.09377605
            2      3.7700000              3.08069427
            p-f potential
              4
            2      7.1100000             99.62212372
            2      3.5967980             14.16873329
            2      7.5400000             21.09377605
            2      3.7700000              3.08069427
            d-f potential
              4
            2      5.3500000             35.04512355
            2      2.4918215              6.11125948
            2      7.5400000             21.09377605
            2      3.7700000              3.08069427
            -NB     0
            NB-ECP     3     28
            f potential
              2
            2      8.4900000            -22.92954996
            2      4.2500000             -3.66630986
            s-f potential
              4
            2      8.9000000            165.17914349
            2      4.4300000             21.99297437
            2      8.4900000             22.92954996
            2      4.2500000              3.66630986
            p-f potential
              4
            2      7.7700000            111.79441445
            2      3.9600000             16.63348326
            2      8.4900000             22.92954996
            2      4.2500000              3.66630986
            d-f potential
              4
            2      6.0500000             38.11224880
            2      2.8400000              8.03916727
            2      8.4900000             22.92954996
            2      4.2500000              3.66630986
            -MO     0
            MO-ECP     3     28
            f potential
              2
            2      9.4500000            -24.80517707
            2      4.7200000             -4.15378155
            s-f potential
              4
            2      9.7145938            180.10310850
            2      4.6805004             24.99722791
            2      9.4500000             24.80517707
            2      4.7200000              4.15378155
            p-f potential
              4
            2      8.1421366            123.77275231
            2      4.6259863             19.53022800
            2      9.4500000             24.80517707
            2      4.7200000              4.15378155
            d-f potential
              4
            2      6.6184148             48.37502229
            2      3.2487516              8.89205274
            2      9.4500000             24.80517707
            2      4.7200000              4.15378155
            -TC     0
            TC-ECP     3     28
            f potential
              2
            2     10.4000000            -26.56244747
            2      5.2000000             -4.58568054
            s-f potential
              4
            2     10.4223462            195.15916591
            2      5.0365160             28.09260333
            2     10.4000000             26.56244747
            2      5.2000000              4.58568054
            p-f potential
              4
            2      8.9504494            135.28456622
            2      4.8544394             21.80650430
            2     10.4000000             26.56244747
            2      5.2000000              4.58568054
            d-f potential
              4
            2      6.9456968             54.32972942
            2      3.9705849             11.15506795
            2     10.4000000             26.56244747
            2      5.2000000              4.58568054
            -RU     0
            RU-ECP     3     28
            f potential
              2
            2     11.3600000            -28.34061627
            2      5.6800000             -4.94462923
            s-f potential
              4
            2     11.1052693            209.82297122
            2      5.4147454             30.65472642
            2     11.3600000             28.34061627
            2      5.6800000              4.94462923
            p-f potential
              4
            2      9.7712707            146.33618228
            2      5.0739908             24.12787723
            2     11.3600000             28.34061627
            2      5.6800000              4.94462923
            d-f potential
              4
            2      7.6714231             67.51589667
            2      4.1365647              9.87010415
            2     11.3600000             28.34061627
            2      5.6800000              4.94462923
            -RH     0
            RH-ECP     3     28
            f potential
              2
            2     12.3100000            -30.09345572
            2      6.1600000             -5.21848192
            s-f potential
              4
            2     11.7200000            225.34775353
            2      5.8200000             32.82318898
            2     12.3100000             30.09345572
            2      6.1600000              5.21848192
            p-f potential
              4
            2     10.4200000            158.70941159
            2      5.4500000             26.44410049
            2     12.3100000             30.09345572
            2      6.1600000              5.21848192
            d-f potential
              4
            2      8.8200000             62.75862572
            2      3.8700000             10.97871947
            2     12.3100000             30.09345572
            2      6.1600000              5.21848192
            -PD     0
            PD-ECP     3     28
            f potential
              2
            2     13.2700000            -31.92955431
            2      6.6300000             -5.39821694
            s-f potential
              4
            2     12.4300000            240.22904033
            2      6.1707594             35.17194347
            2     13.2700000             31.92955431
            2      6.6300000              5.39821694
            p-f potential
              4
            2     11.0800000            170.41727605
            2      5.8295541             28.47213287
            2     13.2700000             31.92955431
            2      6.6300000              5.39821694
            d-f potential
              4
            2      9.5100000             69.01384488
            2      4.1397811             11.75086158
            2     13.2700000             31.92955431
            2      6.6300000              5.39821694
            -AG     0
            AG-ECP     3     28
            f potential
              2
            2     14.2200000            -33.68992012
            2      7.1100000             -5.53112021
            s-f potential
              4
            2     13.1300000            255.13936452
            2      6.5100000             36.86612154
            2     14.2200000             33.68992012
            2      7.1100000              5.53112021
            p-f potential
              4
            2     11.7400000            182.18186871
            2      6.2000000             30.35775148
            2     14.2200000             33.68992012
            2      7.1100000              5.53112021
            d-f potential
              4
            2     10.2100000             73.71926087
            2      4.3800000             12.50211712
            2     14.2200000             33.68992012
            2      7.1100000              5.53112021
            -CD     0
            CD-ECP     3     28
            f potential
              2
            2     15.1847957            -35.47662555
            2      7.5923978             -5.61767685
            s-f potential
              4
            2     13.8358689            270.00948324
            2      6.8572704             38.76730798
            2     15.1847957             35.47662555
            2      7.5923978              5.61767685
            p-f potential
              4
            2     12.4049710            193.82962939
            2      6.5677995             31.89652523
            2     15.1847957             35.47662555
            2      7.5923978              5.61767685
            d-f potential
              4
            2     10.8969253             79.19364700
            2      4.6411649             13.23082674
            2     15.1847957             35.47662555
            2      7.5923978              5.61767685
            -IN     0
            IN-ECP     3     28
            f potential
              2
            2     12.53905600           -13.72807800
            2     12.55256100           -18.20686600
            s-f potential
              4
            2     15.39282200           281.12235000
            2      8.05586400            61.90147000
            2     12.53905600            13.72807800
            2     12.55256100            18.20686600
            p-f potential
              6
            2     13.92867200            67.46215400
            2     13.34723400           134.94925000
            2      7.61413200            14.74614000
            2      7.31836500            29.63926200
            2     12.53905600            13.72807800
            2     12.55256100            18.20686600
            d-f potential
              6
            2     14.03471500            35.49325400
            2     14.51161600            53.17877300
            2      5.55055000             9.17728100
            2      5.05941500            12.39241000
            2     12.53905600            13.72807800
            2     12.55256100            18.20686600
            -SN     0
            SN-ECP     3     28
            f potential
              2
            2     12.28234800           -12.57633300
            2     12.27215000           -16.59594400
            s-f potential
              4
            2     17.42041400           279.98868200
            2      7.63115500            62.37781000
            2     12.28234800            12.57633300
            2     12.27215000            16.59594400
            p-f potential
              6
            2     16.13102400            66.16252300
            2     15.62807700           132.17439600
            2      7.32560800            16.33941700
            2      6.94251900            32.48895900
            2     12.28234800            12.57633300
            2     12.27215000            16.59594400
            d-f potential
              6
            2     15.51497600            36.38744100
            2     15.18816000            54.50784100
            2      5.45602400             8.69682300
            2      5.36310500            12.84020800
            2     12.28234800            12.57633300
            2     12.27215000            16.59594400
            -SB     0
            SB-ECP     3     28
            f potential
              2
            2     14.44497800           -15.36680100
            2     14.44929500           -20.29613800
            s-f potential
              4
            2     16.33086500           281.07158100
            2      8.55654200            61.71660400
            2     14.44497800            15.36680100
            2     14.44929500            20.29613800
            p-f potential
              6
            2     14.47033700            67.45738000
            2     13.81619400           134.93350300
            2      8.42492400            14.71634400
            2      8.09272800            29.51851200
            2     14.44497800            15.36680100
            2     14.44929500            20.29613800
            d-f potential
              6
            2     14.88633100            35.44781500
            2     15.14631900            53.14346600
            2      5.90826700             9.17922300
            2      5.59432200            13.24025300
            2     14.44497800            15.36680100
            2     14.44929500            20.29613800
            -TE     0
            TE-ECP     3     28
            f potential
              2
            2     15.20616800           -15.74545000
            2     15.20170200           -20.74244800
            s-f potential
              4
            2     16.81447300           281.04584300
            2      8.79352600            61.62065600
            2     15.20616800            15.74545000
            2     15.20170200            20.74244800
            p-f potential
              6
            2     14.87780100            67.44946400
            2     14.26973100           134.90430400
            2      8.72443500            14.68954700
            2      8.29151500            29.41506300
            2     15.20616800            15.74545000
            2     15.20170200            20.74244800
            d-f potential
              6
            2     15.20500800            35.43205700
            2     15.22584800            53.13568700
            2      6.07176900             9.06980200
            2      5.80476000            13.12230400
            2     15.20616800            15.74545000
            2     15.20170200            20.74244800
            -I     0
            I-ECP     3     28
            f potential
              4
            2     19.45860900           -21.84204000
            2     19.34926000           -28.46819100
            2      4.82376700            -0.24371300
            2      4.88431500            -0.32080400
            s-f potential
              7
            2     40.01583500            49.99429300
            2     17.42974700           281.02531700
            2      9.00548400            61.57332600
            2     19.45860900            21.84204000
            2     19.34926000            28.46819100
            2      4.82376700             0.24371300
            2      4.88431500             0.32080400
            p-f potential
              8
            2     15.35546600            67.44284100
            2     14.97183300           134.88113700
            2      8.96016400            14.67505100
            2      8.25909600            29.37566600
            2     19.45860900            21.84204000
            2     19.34926000            28.46819100
            2      4.82376700             0.24371300
            2      4.88431500             0.32080400
            d-f potential
              10
            2     15.06890800            35.43952900
            2     14.55532200            53.17605700
            2      6.71864700             9.06719500
            2      6.45639300            13.20693700
            2      1.19177900             0.08933500
            2      1.29115700             0.05238000
            2     19.45860900            21.84204000
            2     19.34926000            28.46819100
            2      4.82376700             0.24371300
            2      4.88431500             0.32080400
            -XE     0
            XE-ECP     3     28
            f potential
              4
            2     20.88155700           -23.08929500
            2     20.78344300           -30.07447500
            2      5.25338900            -0.28822700
            2      5.36118800            -0.38692400
            s-f potential
              7
            2     40.00518400            49.99796200
            2     17.81221400           281.01330300
            2      9.30415000            61.53825500
            2     20.88155700            23.08929500
            2     20.78344300            30.07447500
            2      5.25338900             0.28822700
            2      5.36118800             0.38692400
            p-f potential
              8
            2     15.70177200            67.43914200
            2     15.25860800           134.87471100
            2      9.29218400            14.66330000
            2      8.55900300            29.35473000
            2     20.88155700            23.08929500
            2     20.78344300            30.07447500
            2      5.25338900             0.28822700
            2      5.36118800             0.38692400
            d-f potential
              10
            2     15.18560000            35.43690800
            2     14.28450000            53.19577200
            2      7.12188900             9.04623200
            2      6.99196300            13.22368100
            2      0.62394600             0.08485300
            2      0.64728400             0.04415500
            2     20.88155700            23.08929500
            2     20.78344300            30.07447500
            2      5.25338900             0.28822700
            2      5.36118800             0.38692400
            -CS     0
            CS-ECP     3     46
            f potential
              1
            2      3.1232690            -28.8843090
            s-f potential
              3
            2      4.0797500             84.5477300
            2      2.4174060             16.6541730
            2      3.1232690             28.8843090
            p-f potential
              3
            2      5.5140800            157.0490590
            2      2.1603160             26.4233070
            2      3.1232690             28.8843090
            d-f potential
              3
            2      1.8074100             13.1727530
            2      0.8581820              3.3428330
            2      3.1232690             28.8843090
            -BA     0
            BA-ECP     3     46
            f potential
              1
            2      3.5894650            -33.4731740
            s-f potential
              3
            2      9.5269860            427.8458160
            2      4.4875100            204.4175300
            2      3.5894650             33.4731740
            p-f potential
              3
            2      8.3159300            293.6058640
            2      4.2922170            294.1933160
            2      3.5894650             33.4731740
            d-f potential
              3
            2      5.9161080            112.5504020
            2      2.8748420            181.7826210
            2      3.5894650             33.4731740
            -LA     0
            LA-ECP     3     46
            f potential
              1
            2      4.0286000            -36.0100160
            s-f potential
              3
            2      3.3099000             91.9321770
            2      1.6550000             -3.7887640
            2      4.0286000             36.0100160
            p-f potential
              3
            2      2.8368000             63.7594860
            2      1.4184000             -0.6479580
            2      4.0286000             36.0100160
            d-f potential
              3
            2      2.0213000             36.1161730
            2      1.0107000              0.2191140
            2      4.0286000             36.0100160
            -HF     0
            HF-ECP     3     60
            f potential
              1
            2      1.78576984            10.04672251
            s-f potential
              3
            2     14.76995900          1499.28471073
            2      7.38497940            40.28210136
            2      1.78576984           -10.04672251
            p-f potential
              3
            2      9.84948950           397.73300533
            2      4.92474450            19.31640586
            2      1.78576984           -10.04672251
            d-f potential
              3
            2      6.09675640           101.32980526
            2      3.04837820             5.87343821
            2      1.78576984           -10.04672251
            -TA     0
            TA-ECP     3     60
            f potential
              1
            2      2.01788111            12.01796094
            s-f potential
              3
            2     14.54640770          1345.88064703
            2      7.27320380            36.76680620
            2      2.01788111           -12.01796094
            p-f potential
              3
            2      9.93556529           378.42530145
            2      4.96778243            22.29309086
            2      2.01788111           -12.01796094
            d-f potential
              3
            2      6.34737691           104.88395571
            2      3.17368846             8.75584805
            2      2.01788111           -12.01796094
            -W     0
            W-ECP     3     60
            f potential
              1
            2      2.25888846            14.15257947
            s-f potential
              3
            2     14.32285640          1192.39588226
            2      7.16142810            32.52293315
            2      2.25888846           -14.15257947
            p-f potential
              3
            2     10.02164110           359.03196711
            2      5.01082040            24.03038019
            2      2.25888846           -14.15257947
            d-f potential
              3
            2      6.59799743           108.30134897
            2      3.29899871            10.98252827
            2      2.25888846           -14.15257947
            -RE     0
            RE-ECP     3     60
            f potential
              1
            2      2.50865059            16.44985227
            s-f potential
              3
            2     14.09930510          1038.95157226
            2      7.04965250            29.56173830
            2      2.50865059           -16.44985227
            p-f potential
              3
            2     10.10771690           339.54350965
            2      5.05385830            24.91369646
            2      2.50865059           -16.44985227
            d-f potential
              3
            2      6.84861794           111.69965275
            2      3.42430897            12.62432927
            2      2.50865059           -16.44985227
            -OS     0
            OS-ECP     3     60
            f potential
              1
            2      2.76707510            18.90945701
            s-f potential
              3
            2     13.87575390           885.40571914
            2      6.93787690            25.96704014
            2      2.76707510           -18.90945701
            p-f potential
              3
            2     10.19379260           320.08390185
            2      5.09689620            26.14876493
            2      2.76707510           -18.90945701
            d-f potential
              3
            2      7.09923846           115.04484313
            2      3.54961923            13.62257457
            2      2.76707510           -18.90945701
            -IR     0
            IR-ECP     3     60
            f potential
              1
            2      3.03407192            21.53103107
            s-f potential
              3
            2     13.65220260           732.26919978
            2      6.82610130            26.48472087
            2      3.03407192           -21.53103107
            p-f potential
              3
            2     10.27986840           299.48947357
            2      5.13993410            26.46623354
            2      3.03407192           -21.53103107
            d-f potential
              3
            2      7.34985897           124.45759451
            2      3.67492949            14.03599518
            2      3.03407192           -21.53103107
            -PT     0
            PT-ECP     3     60
            f potential
              1
            2      3.30956857            24.31437573
            s-f potential
              3
            2     13.42865130           579.22386092
            2      6.71432560            29.66949062
            2      3.30956857           -24.31437573
            p-f potential
              3
            2     10.36594420           280.86077422
            2      5.18297210            26.74538204
            2      3.30956857           -24.31437573
            d-f potential
              3
            2      7.60047949           120.39644429
            2      3.80023974            15.81092058
            2      3.30956857           -24.31437573
            -AU     0
            AU-ECP     3     60
            f potential
              2
            2      4.78982000            30.49008890
            2      2.39491000             5.17107381
            s-f potential
              4
            2     13.20510000           426.84667920
            2      6.60255000            37.00708285
            2      4.78982000           -30.49008890
            2      2.39491000            -5.17107381
            p-f potential
              4
            2     10.45202000           261.19958038
            2      5.22601000            26.96249604
            2      4.78982000           -30.49008890
            2      2.39491000            -5.17107381
            d-f potential
              4
            2      7.85110000           124.79066561
            2      3.92555000            16.30072573
            2      4.78982000           -30.49008890
            2      2.39491000            -5.17107381
            -HG     0
            HG-ECP     3     60
            f potential
              1
            2      3.88579112            30.36499643
            s-f potential
              3
            2     12.98154870           275.73721174
            2      6.49077440            49.08921249
            2      3.88579112           -30.36499643
            p-f potential
              3
            2     10.53809580           241.54007398
            2      5.26904790            27.39659081
            2      3.88579112           -30.36499643
            d-f potential
              3
            2      8.10172051           127.86700761
            2      4.05086026            16.60831151
            2      3.88579112           -30.36499643
            -TL     0
            TL-ECP     3     60
            f potential
              4
            2      5.62639900            15.82548800
            2      5.54895200            21.10402100
            2      2.87494600             2.91512700
            2      2.82145100             3.89690300
            s-f potential
              6
            2     12.16780500           281.28466300
            2      8.29490900            62.43425100
            2      5.62639900           -15.82548800
            2      5.54895200           -21.10402100
            2      2.87494600            -2.91512700
            2      2.82145100            -3.89690300
            p-f potential
              8
            2      7.15149200             4.63340800
            2      5.17286500             9.34175600
            2      9.89107200            72.29925300
            2      9.00339100           144.55803700
            2      5.62639900           -15.82548800
            2      5.54895200           -21.10402100
            2      2.87494600            -2.91512700
            2      2.82145100            -3.89690300
            d-f potential
              8
            2      7.13021800            35.94303900
            2      6.92690600            53.90959300
            2      5.41757000            10.38193900
            2      5.13868100            15.58382200
            2      5.62639900           -15.82548800
            2      5.54895200           -21.10402100
            2      2.87494600            -2.91512700
            2      2.82145100            -3.89690300
            -PB     0
            PB-ECP     3     60
            f potential
              2
            2      3.88751200            12.20989200
            2      3.81196300            16.19029100
            s-f potential
              4
            2     12.29630300           281.28549900
            2      8.63263400            62.52021700
            2      3.88751200           -12.20989200
            2      3.81196300           -16.19029100
            p-f potential
              6
            2     10.24179000            72.27689700
            2      8.92417600           144.59108300
            2      6.58134200             4.75869300
            2      6.25540300             9.94062100
            2      3.88751200           -12.20989200
            2      3.81196300           -16.19029100
            d-f potential
              6
            2      7.75433600            35.84850700
            2      7.72028100            53.72434200
            2      4.97026400            10.11525600
            2      4.56378900            14.83373100
            2      3.88751200           -12.20989200
            2      3.81196300           -16.19029100
            -BI     0
            BI-ECP     3     60
            f potential
              2
            2      4.21454600            13.71338300
            2      4.13340000            18.19430800
            s-f potential
              4
            2     13.04309000           283.26422700
            2      8.22168200            62.47195900
            2      4.21454600           -13.71338300
            2      4.13340000           -18.19430800
            p-f potential
              6
            2     10.46777700            72.00149900
            2      9.11890100           144.00227700
            2      6.75479100             5.00794500
            2      6.25259200             9.99155000
            2      4.21454600           -13.71338300
            2      4.13340000           -18.19430800
            d-f potential
              6
            2      8.08147400            36.39625900
            2      7.89059500            54.59766400
            2      4.95555600             9.98429400
            2      4.70455900            14.98148500
            2      4.21454600           -13.71338300
            2      4.13340000           -18.19430800
            -PO     0
            PO-ECP     3     60
            f potential
              4
            2      5.01327000            17.42829500
            2      4.98464000            23.38035300
            2      1.32676000             0.16339200
            2      1.52875800             0.32456600
            s-f potential
              6
            2     13.27722700           283.24470600
            2      8.39951800            62.39646100
            2      5.01327000           -17.42829500
            2      4.98464000           -23.38035300
            2      1.32676000            -0.16339200
            2      1.52875800            -0.32456600
            p-f potential
              8
            2     10.66568200            71.99171600
            2      9.28375300           143.97187100
            2      6.87274900             4.94961500
            2      6.32615000             9.74049900
            2      5.01327000           -17.42829500
            2      4.98464000           -23.38035300
            2      1.32676000            -0.16339200
            2      1.52875800            -0.32456600
            d-f potential
              8
            2      8.21486600            36.37838300
            2      8.00869600            54.56271500
            2      5.05522700             9.88949900
            2      4.78255300            14.69387700
            2      5.01327000           -17.42829500
            2      4.98464000           -23.38035300
            2      1.32676000            -0.16339200
            2      1.52875800            -0.32456600
            -AT     0
            AT-ECP     3     60
            f potential
              4
            2      5.81216300            19.87019800
            2      5.75371500            26.41645200
            2      2.51347200             0.99497000
            2      2.53626100             1.49070100
            s-f potential
              7
            2     30.20083200            49.95715800
            2     13.61230600           283.21037100
            2      8.52934000            62.28105200
            2      5.81216300           -19.87019800
            2      5.75371500           -26.41645200
            2      2.51347200            -0.99497000
            2      2.53626100            -1.49070100
            p-f potential
              8
            2     10.85406500            71.98237100
            2      9.46822900           143.90353200
            2      7.03111400             4.87175900
            2      6.14385800             8.98305900
            2      5.81216300           -19.87019800
            2      5.75371500           -26.41645200
            2      2.51347200            -0.99497000
            2      2.53626100            -1.49070100
            d-f potential
              8
            2      8.31351500            36.36323700
            2      7.99896500            54.54897000
            2      5.17996600             9.77628500
            2      4.94222600            14.26475500
            2      5.81216300           -19.87019800
            2      5.75371500           -26.41645200
            2      2.51347200            -0.99497000
            2      2.53626100            -1.49070100
            -RN     0
            RN-ECP     3     60
            f potential
              4
            2      6.34857100            21.79729000
            2      6.29594900            28.94680500
            2      2.88211800             1.44736500
            2      2.90804800             2.17796400
            s-f potential
              7
            2     30.15124200            49.96555100
            2     14.52124100           283.07000000
            2      8.05203800            62.00287000
            2      6.34857100           -21.79729000
            2      6.29594900           -28.94680500
            2      2.88211800            -1.44736500
            2      2.90804800            -2.17796400
            p-f potential
              8
            2     11.00994200            71.96911900
            2      9.61762500           143.86055900
            2      7.33600800             4.71476100
            2      6.40625300             9.01306500
            2      6.34857100           -21.79729000
            2      6.29594900           -28.94680500
            2      2.88211800            -1.44736500
            2      2.90804800            -2.17796400
            d-f potential
              8
            2      8.36922000            36.36836500
            2      8.11697500            54.55176100
            2      5.35365600             9.63448700
            2      5.09721200            14.38790200
            2      6.34857100           -21.79729000
            2      6.29594900           -28.94680500
            2      2.88211800            -1.44736500
            2      2.90804800            -2.17796400
            
 Initial command:
 /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l1.exe "/projects/academic/jochena/pierpa/VROA36_Benchmark/VROA_532/Experimental_Lasers/New_Molecules/wB97XD_def2SVPD/Gau-190372.inp" -scrdir="/projects/academic/jochena/pierpa/VROA36_Benchmark/VROA_532/Experimental_Lasers/New_Molecules/wB97XD_def2SVPD/"
 Entering Link 1 = /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l1.exe PID=    190373.
  
 Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016,
            Gaussian, Inc.  All Rights Reserved.
  
 This is part of the Gaussian(R) 16 program.  It is based on
 the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.),
 the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
 the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
 the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
 the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
 the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
 the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
 the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
 University), and the Gaussian 82(TM) system (copyright 1983,
 Carnegie Mellon University). Gaussian is a federally registered
 trademark of Gaussian, Inc.
  
 This software contains proprietary and confidential information,
 including trade secrets, belonging to Gaussian, Inc.
  
 This software is provided under written license and may be
 used, copied, transmitted, or stored only in accord with that
 written license.
  
 The following legend is applicable only to US Government
 contracts under FAR:
  
                    RESTRICTED RIGHTS LEGEND
  
 Use, reproduction and disclosure by the US Government is
 subject to restrictions as set forth in subparagraphs (a)
 and (c) of the Commercial Computer Software - Restricted
 Rights clause in FAR 52.227-19.
  
 Gaussian, Inc.
 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
  
  
 ---------------------------------------------------------------
 Warning -- This program may not be used in any manner that
 competes with the business of Gaussian, Inc. or will provide
 assistance to any competitor of Gaussian, Inc.  The licensee
 of this program is prohibited from giving any competitor of
 Gaussian, Inc. access to this program.  By using this program,
 the user acknowledges that Gaussian, Inc. is engaged in the
 business of creating and licensing software in the field of
 computational chemistry and represents and warrants to the
 licensee that it is not a competitor of Gaussian, Inc. and that
 it will not use this program in any manner prohibited above.
 ---------------------------------------------------------------
  

 Cite this work as:
 Gaussian 16, Revision A.03,
 M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, 
 M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, 
 G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, 
 J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, 
 J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, 
 F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, 
 T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, 
 G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, 
 J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, 
 T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, 
 F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, 
 V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, 
 K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, 
 J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, 
 J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, 
 J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016.
 
 ******************************************
 Gaussian 16:  ES64L-G16RevA.03 25-Dec-2016
                12-Aug-2021 
 ******************************************
 %NoSave
 %nproc=8
 Will use up to    8 processors via shared memory.
 %mem=40GB
 %chk=10_L-serine_conformer07_STD_wB97XD_def2SVPD
 ----------------------------------------------------------------------
 #P wB97XD/Gen Integral=UltraFineGrid SCF=(NoSymm,MaxCyc=120) Polar=ROA
  Guess=Read Geom=Check CPHF=RdFreq
 ----------------------------------------------------------------------
 1/29=2,38=1,83=21,172=1/1;
 2/12=2,40=1/2;
 3/5=7,11=2,14=-4,25=1,30=1,36=2,74=-58,75=-5,116=-2/1,2,3;
 4/5=1,9=2/1;
 5/5=2,7=120,38=6,98=1/2;
 8/6=4,10=90,11=11/1;
 10/13=10,49=112,72=3/2;
 6/7=2,8=2,9=2,10=2,28=1/1;
 7/8=1,25=21/16;
 99/5=1/99;
 Leave Link    1 at Thu Aug 12 22:23:08 2021, MaxMem=  5368709120 cpu:               0.7 elap:               0.1
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l101.exe)
 -----------------
 ROA calculations.
 -----------------
 Structure from the checkpoint file:  "10_L-serine_conformer07_STD_wB97XD_def2SVPD.chk"
 Charge =  0 Multiplicity = 1
 No Z-Matrix found in chk file; cartesian coordinates used.
  C                                                 1.290730000000      0.712663000000      0.358259000000
  C                                                -0.059673000000      0.650207000000     -0.359706000000
  C                                                -0.852428000000     -0.631020000000     -0.023937000000
  O                                                -0.170827000000     -1.783936000000     -0.115771000000
  O                                                 2.106421000000     -0.370921000000     -0.116056000000
  N                                                -0.796184000000      1.869755000000     -0.086038000000
  O                                                -2.012397000000     -0.611288000000      0.285099000000
  H                                                 0.160738000000      0.608893000000     -1.431500000000
  H                                                 1.753555000000      1.672222000000      0.125488000000
  H                                                 1.147859000000      0.642089000000      1.441905000000
  H                                                 0.778104000000     -1.587327000000     -0.255792000000
  H                                                -1.294207000000      1.773751000000      0.793150000000
  H                                                -1.516728000000      1.999402000000     -0.785323000000
  H                                                 2.886618000000     -0.459251000000      0.440467000000
 Recover connectivity data from disk.
 ITRead=  0  0  0  0  0  0  0  0  0  0  0  0  0  0
 MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1
 NAtoms=     14 NQM=       14 NQMF=       0 NMMI=      0 NMMIF=      0
                NMic=       0 NMicF=      0.
                    Isotopes and Nuclear Properties:
 (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
  in nuclear magnetons)

  Atom         1           2           3           4           5           6           7           8           9          10
 IAtWgt=          12          12          12          16          16          14          16           1           1           1
 AtmWgt=  12.0000000  12.0000000  12.0000000  15.9949146  15.9949146  14.0030740  15.9949146   1.0078250   1.0078250   1.0078250
 NucSpn=           0           0           0           0           0           2           0           1           1           1
 AtZEff=   3.6000000   3.6000000   3.6000000   5.6000000   5.6000000   4.5500000   5.6000000   1.0000000   1.0000000   1.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   2.0440000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.4037610   0.0000000   2.7928460   2.7928460   2.7928460
 AtZNuc=   6.0000000   6.0000000   6.0000000   8.0000000   8.0000000   7.0000000   8.0000000   1.0000000   1.0000000   1.0000000

  Atom        11          12          13          14
 IAtWgt=           1           1           1           1
 AtmWgt=   1.0078250   1.0078250   1.0078250   1.0078250
 NucSpn=           1           1           1           1
 AtZEff=   1.0000000   1.0000000   1.0000000   1.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    2.7928460   2.7928460   2.7928460   2.7928460
 AtZNuc=   1.0000000   1.0000000   1.0000000   1.0000000
 Using perturbation frequencies:    0.088559
 Leave Link  101 at Thu Aug 12 22:23:09 2021, MaxMem=  5368709120 cpu:               0.9 elap:               0.1
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        1.290730    0.712663    0.358259
      2          6           0       -0.059673    0.650207   -0.359706
      3          6           0       -0.852428   -0.631020   -0.023937
      4          8           0       -0.170827   -1.783936   -0.115771
      5          8           0        2.106421   -0.370921   -0.116056
      6          7           0       -0.796184    1.869755   -0.086038
      7          8           0       -2.012397   -0.611288    0.285099
      8          1           0        0.160738    0.608893   -1.431500
      9          1           0        1.753555    1.672222    0.125488
     10          1           0        1.147859    0.642089    1.441905
     11          1           0        0.778104   -1.587327   -0.255792
     12          1           0       -1.294207    1.773751    0.793150
     13          1           0       -1.516728    1.999402   -0.785323
     14          1           0        2.886618   -0.459251    0.440467
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.530674   0.000000
     3  C    2.558258   1.543614   0.000000
     4  O    2.931529   2.448859   1.342471   0.000000
     5  O    1.436830   2.407079   2.971687   2.680013   0.000000
     6  N    2.427235   1.450738   2.502178   3.706941   3.666967
     7  O    3.559332   2.412524   1.200592   2.219725   4.145282
     8  H    2.119171   1.095002   2.131929   2.750765   2.544820
     9  H    1.090478   2.137223   3.481149   3.963140   2.087413
    10  H    1.095300   2.168871   2.787588   3.170313   2.090998
    11  H    2.435118   2.391491   1.904446   0.979148   1.806542
    12  H    2.827886   2.028670   2.577930   3.839955   4.121959
    13  H    3.293220   2.030883   2.817822   4.071044   4.381045
    14  H    1.981666   3.248354   3.771689   3.378189   0.962407
                    6          7          8          9         10
     6  N    0.000000
     7  O    2.787919   0.000000
     8  H    2.077436   3.026230   0.000000
     9  H    2.566112   4.407073   2.468187   0.000000
    10  H    2.760630   3.591152   3.038415   1.777919   0.000000
    11  H    3.802449   3.005347   2.566479   3.423673   2.826515
    12  H    1.014995   2.542110   2.902211   3.121688   2.768615
    13  H    1.012419   2.864820   2.272653   3.410480   3.728655
    14  H    4.389135   4.903835   3.474998   2.434383   2.288910
                   11         12         13         14
    11  H    0.000000
    12  H    4.085535   0.000000
    13  H    4.290837   1.609972   0.000000
    14  H    2.490615   4.752892   5.190086   0.000000
 Stoichiometry    C3H7NO3
 Framework group  C1[X(C3H7NO3)]
 Deg. of freedom    36
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.49D-15
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        1.290730    0.712663    0.358259
      2          6           0       -0.059673    0.650207   -0.359706
      3          6           0       -0.852428   -0.631020   -0.023937
      4          8           0       -0.170827   -1.783936   -0.115771
      5          8           0        2.106421   -0.370921   -0.116056
      6          7           0       -0.796184    1.869755   -0.086038
      7          8           0       -2.012397   -0.611288    0.285099
      8          1           0        0.160738    0.608893   -1.431500
      9          1           0        1.753555    1.672222    0.125488
     10          1           0        1.147859    0.642089    1.441905
     11          1           0        0.778104   -1.587327   -0.255792
     12          1           0       -1.294207    1.773751    0.793150
     13          1           0       -1.516728    1.999402   -0.785323
     14          1           0        2.886618   -0.459251    0.440467
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           3.4231422           2.5009554           1.5382060
 Leave Link  202 at Thu Aug 12 22:23:09 2021, MaxMem=  5368709120 cpu:               0.1 elap:               0.0
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l301.exe)
 General basis read from cards:  (5D, 7F)
 Centers:       8      9     10     11     12     13     14
 S 3 1.00
     Exponent=  1.3010701000D+01 Coefficients=  1.9682158000D-02
     Exponent=  1.9622572000D+00 Coefficients=  1.3796524000D-01
     Exponent=  4.4453796000D-01 Coefficients=  4.7831935000D-01
 S 1 1.00
     Exponent=  1.2194962000D-01 Coefficients=  1.0000000000D+00
 P 1 1.00
     Exponent=  8.0000000000D-01 Coefficients=  1.0000000000D+00
 P 1 1.00
     Exponent=  1.1704099050D-01 Coefficients=  1.0000000000D+00
 ****
 Centers:       1      2      3
 S 5 1.00
     Exponent=  1.2384016938D+03 Coefficients=  5.4568832082D-03
     Exponent=  1.8629004992D+02 Coefficients=  4.0638409211D-02
     Exponent=  4.2251176346D+01 Coefficients=  1.8025593888D-01
     Exponent=  1.1676557932D+01 Coefficients=  4.6315121755D-01
     Exponent=  3.5930506482D+00 Coefficients=  4.4087173314D-01
 S 1 1.00
     Exponent=  4.0245147363D-01 Coefficients=  1.0000000000D+00
 S 1 1.00
     Exponent=  1.3090182668D-01 Coefficients=  1.0000000000D+00
 S 1 1.00
     Exponent=  6.7053540256D-02 Coefficients=  1.0000000000D+00
 P 3 1.00
     Exponent=  9.4680970621D+00 Coefficients=  3.8387871728D-02
     Exponent=  2.0103545142D+00 Coefficients=  2.1117025112D-01
     Exponent=  5.4771004707D-01 Coefficients=  5.1328172114D-01
 P 1 1.00
     Exponent=  1.5268613795D-01 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  8.0000000000D-01 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  1.1713185140D-01 Coefficients=  1.0000000000D+00
 ****
 Centers:       6
 S 5 1.00
     Exponent=  1.7128415853D+03 Coefficients= -5.3934125305D-03
     Exponent=  2.5764812677D+02 Coefficients= -4.0221581118D-02
     Exponent=  5.8458245853D+01 Coefficients= -1.7931144990D-01
     Exponent=  1.6198367905D+01 Coefficients= -4.6376317823D-01
     Exponent=  5.0052600809D+00 Coefficients= -4.4171422662D-01
 S 1 1.00
     Exponent=  5.8731856571D-01 Coefficients=  1.0000000000D+00
 S 1 1.00
     Exponent=  1.8764592253D-01 Coefficients=  1.0000000000D+00
 S 1 1.00
     Exponent=  9.6171241529D-02 Coefficients=  1.0000000000D+00
 P 3 1.00
     Exponent=  1.3571470233D+01 Coefficients= -4.0072398852D-02
     Exponent=  2.9257372874D+00 Coefficients= -2.1807045028D-01
     Exponent=  7.9927750754D-01 Coefficients= -5.1294466049D-01
 P 1 1.00
     Exponent=  2.1954348034D-01 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  1.0000000000D+00 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  1.6697708112D-01 Coefficients=  1.0000000000D+00
 ****
 Centers:       4      5      7
 S 5 1.00
     Exponent=  2.2661767785D+03 Coefficients= -5.3431809926D-03
     Exponent=  3.4087010191D+02 Coefficients= -3.9890039230D-02
     Exponent=  7.7363135167D+01 Coefficients= -1.7853911985D-01
     Exponent=  2.1479644940D+01 Coefficients= -4.6427684959D-01
     Exponent=  6.6589433124D+00 Coefficients= -4.4309745172D-01
 S 1 1.00
     Exponent=  8.0975975668D-01 Coefficients=  1.0000000000D+00
 S 1 1.00
     Exponent=  2.5530772234D-01 Coefficients=  1.0000000000D+00
 S 1 1.00
     Exponent=  7.6572453250D-02 Coefficients=  1.0000000000D+00
 P 3 1.00
     Exponent=  1.7721504317D+01 Coefficients=  4.3394573193D-02
     Exponent=  3.8635505440D+00 Coefficients=  2.3094120765D-01
     Exponent=  1.0480920883D+00 Coefficients=  5.1375311064D-01
 P 1 1.00
     Exponent=  2.7641544411D-01 Coefficients=  1.0000000000D+00
 P 1 1.00
     Exponent=  6.9002276350D-02 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  1.2000000000D+00 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  1.7992024323D-01 Coefficients=  1.0000000000D+00
 ****
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   219 symmetry adapted cartesian basis functions of A   symmetry.
 There are   205 symmetry adapted basis functions of A   symmetry.
   205 basis functions,   303 primitive gaussians,   219 cartesian basis functions
    28 alpha electrons       28 beta electrons
       nuclear repulsion energy       326.5886488201 Hartrees.
 IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX=  1.000000
 ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=121
 HFx  wShort=  0.000000 wLong=  0.200000 cFull=  0.222036 cShort=  0.000000 cLong=  0.777964
 DFx  wShort=  0.000000 wLong=  0.200000 cFull=  0.000000 cShort=  0.000000 cLong=  1.000000
 NAtoms=   14 NActive=   14 NUniq=   14 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 R6Disp:  Grimme-D2 Dispersion energy=       -0.0065826539 Hartrees.
 Nuclear repulsion after empirical dispersion term =      326.5820661662 Hartrees.
 Leave Link  301 at Thu Aug 12 22:23:09 2021, MaxMem=  5368709120 cpu:               4.6 elap:               0.6
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 One-electron integral symmetry used in STVInt
 NBasis=   205 RedAO= T EigKep=  7.00D-05  NBF=   205
 NBsUse=   205 1.00D-06 EigRej= -1.00D+00 NBFU=   205
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   219   219   219   219   219 MxSgAt=    14 MxSgA2=    14.
 Leave Link  302 at Thu Aug 12 22:23:10 2021, MaxMem=  5368709120 cpu:               1.5 elap:               0.2
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l303.exe)
 DipDrv:  MaxL=2.
 Leave Link  303 at Thu Aug 12 22:23:10 2021, MaxMem=  5368709120 cpu:               0.3 elap:               0.1
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l401.exe)
 Initial guess from the checkpoint file:  "10_L-serine_conformer07_STD_wB97XD_def2SVPD.chk"
 SCF N**3 symmetry information disabled.
 B after Tr=    -0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000   -0.000000 Ang=   0.00 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Leave Link  401 at Thu Aug 12 22:23:10 2021, MaxMem=  5368709120 cpu:               1.3 elap:               0.2
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l502.exe)
 Integral symmetry usage will be decided dynamically.
 Closed shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 NGot=  5368709120 LenX=  5368609234 LenY=  5368560832
 Requested convergence on RMS density matrix=1.00D-08 within 120 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=T KAlg= 0 I1Cent=           0 FoldK=F
 IRaf=         1 NMat=       1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 E= -398.571140366579    
 DIIS: error= 3.33D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -398.571140366579     IErMin= 1 ErrMin= 3.33D-03
 ErrMax= 3.33D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-02 BMatP= 1.26D-02
 IDIUse=3 WtCom= 9.67D-01 WtEn= 3.33D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.419 Goal=   None    Shift=    0.000
 GapD=    0.419 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=5.41D-03 MaxDP=3.27D-01              OVMax= 1.62D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  5.39D-03    CP:  1.02D+00
 E= -398.581370120864     Delta-E=       -0.010229754285 Rises=F Damp=F
 DIIS: error= 7.66D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -398.581370120864     IErMin= 2 ErrMin= 7.66D-04
 ErrMax= 7.66D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.43D-04 BMatP= 1.26D-02
 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.66D-03
 Coeff-Com:  0.109D-01 0.989D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.109D-01 0.989D+00
 Gap=     0.409 Goal=   None    Shift=    0.000
 RMSDP=8.78D-04 MaxDP=3.49D-02 DE=-1.02D-02 OVMax= 6.45D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  4.56D-04    CP:  1.02D+00  1.14D+00
 E= -398.581739084952     Delta-E=       -0.000368964088 Rises=F Damp=F
 DIIS: error= 6.77D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -398.581739084952     IErMin= 3 ErrMin= 6.77D-04
 ErrMax= 6.77D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.48D-04 BMatP= 5.43D-04
 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.77D-03
 Coeff-Com: -0.509D-01 0.483D+00 0.567D+00
 Coeff-En:   0.000D+00 0.156D+00 0.844D+00
 Coeff:     -0.505D-01 0.481D+00 0.569D+00
 Gap=     0.407 Goal=   None    Shift=    0.000
 RMSDP=2.27D-04 MaxDP=1.58D-02 DE=-3.69D-04 OVMax= 2.94D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.17D-04    CP:  1.03D+00  1.18D+00  1.05D+00
 E= -398.582043407426     Delta-E=       -0.000304322474 Rises=F Damp=F
 DIIS: error= 1.07D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -398.582043407426     IErMin= 4 ErrMin= 1.07D-04
 ErrMax= 1.07D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.35D-06 BMatP= 4.48D-04
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.07D-03
 Coeff-Com: -0.156D-01 0.870D-01 0.153D+00 0.776D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.156D-01 0.869D-01 0.153D+00 0.776D+00
 Gap=     0.406 Goal=   None    Shift=    0.000
 RMSDP=8.62D-05 MaxDP=5.66D-03 DE=-3.04D-04 OVMax= 8.05D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  3.87D-05    CP:  1.02D+00  1.19D+00  1.13D+00  1.20D+00
 E= -398.582052694463     Delta-E=       -0.000009287038 Rises=F Damp=F
 DIIS: error= 4.63D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -398.582052694463     IErMin= 5 ErrMin= 4.63D-05
 ErrMax= 4.63D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-06 BMatP= 9.35D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.218D-02-0.411D-01-0.398D-01 0.274D+00 0.805D+00
 Coeff:      0.218D-02-0.411D-01-0.398D-01 0.274D+00 0.805D+00
 Gap=     0.407 Goal=   None    Shift=    0.000
 RMSDP=3.17D-05 MaxDP=2.05D-03 DE=-9.29D-06 OVMax= 4.05D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.46D-05    CP:  1.02D+00  1.19D+00  1.17D+00  1.29D+00  1.08D+00
 E= -398.582054670441     Delta-E=       -0.000001975978 Rises=F Damp=F
 DIIS: error= 1.66D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -398.582054670441     IErMin= 6 ErrMin= 1.66D-05
 ErrMax= 1.66D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-07 BMatP= 1.74D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.156D-02-0.206D-01-0.220D-01 0.828D-01 0.328D+00 0.630D+00
 Coeff:      0.156D-02-0.206D-01-0.220D-01 0.828D-01 0.328D+00 0.630D+00
 Gap=     0.407 Goal=   None    Shift=    0.000
 RMSDP=7.50D-06 MaxDP=8.14D-04 DE=-1.98D-06 OVMax= 1.17D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  3.92D-06    CP:  1.02D+00  1.19D+00  1.17D+00  1.31D+00  1.17D+00
                    CP:  1.15D+00
 E= -398.582054792880     Delta-E=       -0.000000122439 Rises=F Damp=F
 DIIS: error= 7.26D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -398.582054792880     IErMin= 7 ErrMin= 7.26D-06
 ErrMax= 7.26D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.97D-08 BMatP= 1.43D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.215D-03-0.188D-03-0.516D-03-0.261D-01-0.353D-01 0.297D+00
 Coeff-Com:  0.765D+00
 Coeff:      0.215D-03-0.188D-03-0.516D-03-0.261D-01-0.353D-01 0.297D+00
 Coeff:      0.765D+00
 Gap=     0.406 Goal=   None    Shift=    0.000
 RMSDP=4.59D-06 MaxDP=5.31D-04 DE=-1.22D-07 OVMax= 7.38D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.62D-06    CP:  1.02D+00  1.19D+00  1.18D+00  1.32D+00  1.22D+00
                    CP:  1.29D+00  1.33D+00
 E= -398.582054827738     Delta-E=       -0.000000034858 Rises=F Damp=F
 DIIS: error= 1.80D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -398.582054827738     IErMin= 8 ErrMin= 1.80D-06
 ErrMax= 1.80D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.43D-09 BMatP= 2.97D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.951D-04 0.219D-02 0.241D-02-0.180D-01-0.468D-01 0.219D-01
 Coeff-Com:  0.259D+00 0.779D+00
 Coeff:     -0.951D-04 0.219D-02 0.241D-02-0.180D-01-0.468D-01 0.219D-01
 Coeff:      0.259D+00 0.779D+00
 Gap=     0.407 Goal=   None    Shift=    0.000
 RMSDP=1.48D-06 MaxDP=1.75D-04 DE=-3.49D-08 OVMax= 3.07D-05

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  4.98D-07    CP:  1.02D+00  1.19D+00  1.18D+00  1.32D+00  1.24D+00
                    CP:  1.34D+00  1.51D+00  1.22D+00
 E= -398.582054830847     Delta-E=       -0.000000003109 Rises=F Damp=F
 DIIS: error= 6.82D-07 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -398.582054830847     IErMin= 9 ErrMin= 6.82D-07
 ErrMax= 6.82D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.96D-10 BMatP= 2.43D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.547D-04 0.786D-03 0.914D-03-0.387D-02-0.127D-01-0.289D-01
 Coeff-Com:  0.925D-02 0.297D+00 0.737D+00
 Coeff:     -0.547D-04 0.786D-03 0.914D-03-0.387D-02-0.127D-01-0.289D-01
 Coeff:      0.925D-02 0.297D+00 0.737D+00
 Gap=     0.407 Goal=   None    Shift=    0.000
 RMSDP=8.40D-07 MaxDP=1.04D-04 DE=-3.11D-09 OVMax= 1.10D-05

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.96D-07    CP:  1.02D+00  1.19D+00  1.18D+00  1.32D+00  1.25D+00
                    CP:  1.36D+00  1.61D+00  1.40D+00  1.17D+00
 E= -398.582054831258     Delta-E=       -0.000000000410 Rises=F Damp=F
 DIIS: error= 1.37D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -398.582054831258     IErMin=10 ErrMin= 1.37D-07
 ErrMax= 1.37D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-11 BMatP= 2.96D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.527D-05-0.111D-04-0.184D-04 0.755D-03 0.149D-02-0.891D-02
 Coeff-Com: -0.208D-01-0.743D-02 0.165D+00 0.870D+00
 Coeff:     -0.527D-05-0.111D-04-0.184D-04 0.755D-03 0.149D-02-0.891D-02
 Coeff:     -0.208D-01-0.743D-02 0.165D+00 0.870D+00
 Gap=     0.407 Goal=   None    Shift=    0.000
 RMSDP=2.23D-07 MaxDP=2.48D-05 DE=-4.10D-10 OVMax= 3.88D-06

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  5.43D-08    CP:  1.02D+00  1.19D+00  1.18D+00  1.33D+00  1.25D+00
                    CP:  1.36D+00  1.64D+00  1.45D+00  1.30D+00  1.16D+00
 E= -398.582054831272     Delta-E=       -0.000000000014 Rises=F Damp=F
 DIIS: error= 6.19D-08 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -398.582054831272     IErMin=11 ErrMin= 6.19D-08
 ErrMax= 6.19D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.28D-12 BMatP= 1.78D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.452D-05-0.102D-03-0.125D-03 0.825D-03 0.225D-02-0.585D-04
 Coeff-Com: -0.953D-02-0.399D-01-0.243D-01 0.325D+00 0.746D+00
 Coeff:      0.452D-05-0.102D-03-0.125D-03 0.825D-03 0.225D-02-0.585D-04
 Coeff:     -0.953D-02-0.399D-01-0.243D-01 0.325D+00 0.746D+00
 Gap=     0.407 Goal=   None    Shift=    0.000
 RMSDP=7.34D-08 MaxDP=7.58D-06 DE=-1.41D-11 OVMax= 1.31D-06

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.86D-08    CP:  1.02D+00  1.19D+00  1.18D+00  1.33D+00  1.25D+00
                    CP:  1.36D+00  1.65D+00  1.47D+00  1.35D+00  1.26D+00
                    CP:  1.24D+00
 E= -398.582054831284     Delta-E=       -0.000000000012 Rises=F Damp=F
 DIIS: error= 1.97D-08 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -398.582054831284     IErMin=12 ErrMin= 1.97D-08
 ErrMax= 1.97D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.94D-13 BMatP= 3.28D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.206D-05-0.305D-04-0.383D-04 0.170D-03 0.521D-03 0.764D-03
 Coeff-Com: -0.825D-03-0.101D-01-0.221D-01-0.668D-03 0.216D+00 0.816D+00
 Coeff:      0.206D-05-0.305D-04-0.383D-04 0.170D-03 0.521D-03 0.764D-03
 Coeff:     -0.825D-03-0.101D-01-0.221D-01-0.668D-03 0.216D+00 0.816D+00
 Gap=     0.407 Goal=   None    Shift=    0.000
 RMSDP=2.05D-08 MaxDP=1.88D-06 DE=-1.21D-11 OVMax= 4.49D-07

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  4.68D-09    CP:  1.02D+00  1.19D+00  1.18D+00  1.33D+00  1.25D+00
                    CP:  1.36D+00  1.65D+00  1.47D+00  1.36D+00  1.29D+00
                    CP:  1.37D+00  1.18D+00
 E= -398.582054831285     Delta-E=       -0.000000000001 Rises=F Damp=F
 DIIS: error= 7.98D-09 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -398.582054831285     IErMin=13 ErrMin= 7.98D-09
 ErrMax= 7.98D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.33D-14 BMatP= 2.94D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.585D-07 0.316D-05 0.364D-05-0.492D-04-0.121D-03 0.244D-03
 Coeff-Com:  0.954D-03 0.208D-02-0.437D-02-0.464D-01-0.238D-01 0.310D+00
 Coeff-Com:  0.762D+00
 Coeff:      0.585D-07 0.316D-05 0.364D-05-0.492D-04-0.121D-03 0.244D-03
 Coeff:      0.954D-03 0.208D-02-0.437D-02-0.464D-01-0.238D-01 0.310D+00
 Coeff:      0.762D+00
 Gap=     0.407 Goal=   None    Shift=    0.000
 RMSDP=5.16D-09 MaxDP=2.61D-07 DE=-9.09D-13 OVMax= 1.60D-07

 SCF Done:  E(RwB97XD) =  -398.582054831     A.U. after   13 cycles
            NFock= 13  Conv=0.52D-08     -V/T= 2.0095
 KE= 3.948432999104D+02 PE=-1.586270291465D+03 EE= 4.662628705570D+02
 Leave Link  502 at Thu Aug 12 22:23:37 2021, MaxMem=  5368709120 cpu:             217.4 elap:              27.3
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   205
 NBasis=   205 NAE=    28 NBE=    28 NFC=     0 NFV=     0
 NROrb=    205 NOA=    28 NOB=    28 NVA=   177 NVB=   177

 **** Warning!!: The largest alpha MO coefficient is  0.22995988D+02

 Leave Link  801 at Thu Aug 12 22:23:37 2021, MaxMem=  5368709120 cpu:               0.3 elap:               0.1
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l1002.exe)
 Minotr:  Closed shell wavefunction.
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
                with respect to quadrupole field.
          Differentiating once with respect to magnetic field using GIAOs.
          Electric field/nuclear overlap derivatives assumed to be zero.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
         4250 words used for storage of precomputed grid.
 Two-electron integral symmetry used by symmetrizing perturbed Fock matrices.
          MDV=    5368709120 using IRadAn=       1.
          Solving linear equations simultaneously, MaxMat=     384.
          Doing perturbations at frequencies    0.088559
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=      6100 IOpCl=  0 I1Cent=           7 NGrid=          14
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 FoFJK:  IHMeth= 1 ICntrl=    6127 DoSepK=T KAlg= 0 I1Cent=           0 FoldK=F
 IRaf=         1 NMat=       1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1.
 CalDSu exits because no D1Ps are significant.
          There are    12 degrees of freedom in the 1st order CPHF.  IDoFFX=0 NUNeed=    12.
     11 vectors produced by pass  0 Test12= 8.26D-14 8.33D-09 XBig12= 1.00D+00 2.76D-01.
 AX will form    11 AO Fock derivatives at one time.
     11 vectors produced by pass  1 Test12= 8.26D-14 8.33D-09 XBig12= 1.77D-01 6.93D-02.
     11 vectors produced by pass  2 Test12= 8.26D-14 8.33D-09 XBig12= 2.63D-02 3.84D-02.
     11 vectors produced by pass  3 Test12= 8.26D-14 8.33D-09 XBig12= 1.61D-03 9.65D-03.
     11 vectors produced by pass  4 Test12= 8.26D-14 8.33D-09 XBig12= 7.56D-05 1.91D-03.
     11 vectors produced by pass  5 Test12= 8.26D-14 8.33D-09 XBig12= 1.78D-06 2.39D-04.
     11 vectors produced by pass  6 Test12= 8.26D-14 8.33D-09 XBig12= 4.70D-08 4.54D-05.
     11 vectors produced by pass  7 Test12= 8.26D-14 8.33D-09 XBig12= 9.84D-10 5.93D-06.
     11 vectors produced by pass  8 Test12= 8.26D-14 8.33D-09 XBig12= 1.98D-11 6.30D-07.
      8 vectors produced by pass  9 Test12= 8.26D-14 8.33D-09 XBig12= 2.69D-13 9.21D-08.
      1 vectors produced by pass 10 Test12= 8.26D-14 8.33D-09 XBig12= 3.59D-15 1.13D-08.
 InvSVY:  IOpt=1 It=  1 EMax= 2.13D-14
 Solved reduced A of dimension   108 with    12 vectors.
 FullF1:  Do perturbations      1 to      12.
 SCF Polarizability for W=    0.088559:
                1             2             3 
      1  0.674447D+02
      2 -0.213840D+01  0.611054D+02
      3 -0.103390D+01  0.586327D+00  0.478675D+02
 Isotropic polarizability for W=    0.088559       58.81 Bohr**3.
 Dipole-quadrupole polarizability for W=    0.088559:
                 1             2             3 
      1   0.697208D+00 -0.202959D+02  0.911806D+01
      2   0.151588D+01  0.328297D+02 -0.810306D+01
      3  -0.221309D+01 -0.125338D+02 -0.101499D+01
      4   0.145422D+02  0.202832D+01  0.722402D+01
      5   0.122913D+02  0.364903D+01  0.633691D+01
      6   0.673344D+01 -0.166393D+01  0.287558D+02
 Dipole-magnetic dipole polarizability for W=    0.088559:
                 1             2             3 
      1  -0.348961D+01 -0.164723D+01 -0.161803D+02
      2   0.484255D+01  0.124286D+01  0.317672D+01
      3   0.965804D+01 -0.585455D+00  0.159534D+01
 DQ contribution to OR G for W=    0.088559:
                 1             2             3 
      1  -0.357498D+01  0.643913D+01 -0.412897D+02
      2  -0.317328D+01  0.490573D+00  0.855000D+01
      3   0.348381D+02 -0.512438D+00  0.308441D+01
 Optical Rotation G' tensor for W=    0.088559:
                 1             2             3 
      1   0.525358D+00 -0.390596D+00  0.824127D+00
      2  -0.390596D+00 -0.824491D+00  0.356879D+00
      3   0.824127D+00  0.356879D+00 -0.352272D+00
 OR G Eigenvalues:    -1.3477    -0.3372     1.0335  Iso=     0.2171
 Eigenvectors:
   (1)   0.404374   0.701858  -0.586410
   (2)  -0.294353   0.706928   0.643124
   (3)   0.865932  -0.087451   0.492458
 w=    0.088559 a.u., Optical Rotation Beta=      0.2171 au.
 Molar Mass =    105.0932 grams/mole, [Alpha] ( 5145.0 A) =      104.77 deg.
 PxScal for PaGxPb-FJK:  IOpCl= 0 ISclPx=1 IMOff=     1 NMtTot=    25 NTT=   21115 ScalPx= 1.79D+02
 PxSclF for G(T1ab):  IOpCl= 0 ISclPx=1 IMOff=     0 NMtTot=    36 NTT=   21115 IRwP= 19996     0 IPTmp= 19977     0 ScalPx= 3.02D+03
 FullF1:  Do perturbations      1 to      30.
          There are    36 degrees of freedom in the 2nd order CPHF.
     30 vectors produced by pass  0 Test12= 1.38D-14 2.78D-09 XBig12= 1.00D+00 3.64D-01.
     30 vectors produced by pass  1 Test12= 1.38D-14 2.78D-09 XBig12= 5.03D-02 5.70D-02.
     30 vectors produced by pass  2 Test12= 1.38D-14 2.78D-09 XBig12= 1.07D-03 5.55D-03.
     30 vectors produced by pass  3 Test12= 1.38D-14 2.78D-09 XBig12= 1.23D-05 6.03D-04.
     30 vectors produced by pass  4 Test12= 1.38D-14 2.78D-09 XBig12= 1.38D-07 4.93D-05.
     30 vectors produced by pass  5 Test12= 1.38D-14 2.78D-09 XBig12= 1.23D-09 5.70D-06.
     30 vectors produced by pass  6 Test12= 1.38D-14 2.78D-09 XBig12= 8.40D-12 3.99D-07.
     29 vectors produced by pass  7 Test12= 1.38D-14 2.78D-09 XBig12= 4.75D-14 2.52D-08.
 InvSVY:  IOpt=1 It=  1 EMax= 2.22D-15
 Solved reduced A of dimension   239 with    30 vectors.
 PxScal for FxTab-FJK:  IOpCl= 0 ISclPx=1 IMOff=     0 NMtTot=    30 NTT=   21115 ScalPx= 7.62D+03
 PxScal for FxTab-XC:  IOpCl= 0 ISclPx=1 IMOff=     0 NMtTot=    30 NTT=   21115 ScalPx= 7.62D+03
 PxSclF for G(Xab):  IOpCl= 0 ISclPx=1 IMOff=     0 NMtTot=    36 NTT=   21115 IRwP= 19978     0 IPTmp= 19973     0 ScalPx= 4.60D+03
 FullF1:  Do perturbations      1 to      30.
 End of Minotr F.D. properties on file   721 Mask=       B NFrqRd=     1 NDeriv=     1 ND12= 1 LenFil=      39:
 Frequencies=    0.088559
 Property number 1 -- Alpha(-w,w) frequency  1    0.088559:
                 1             2             3 
      1   0.674447D+02 -0.213840D+01 -0.103390D+01
      2  -0.213840D+01  0.611054D+02  0.586327D+00
      3  -0.103390D+01  0.586327D+00  0.478675D+02
 Property number 2 -- FD Optical Rotation Tensor frequency  1    0.088559:
                 1             2             3 
      1  -0.348961D+01 -0.164723D+01 -0.161803D+02
      2   0.484255D+01  0.124286D+01  0.317672D+01
      3   0.965804D+01 -0.585455D+00  0.159534D+01
 Property number 4 -- D-Q polarizability frequency  1    0.088559:
                 1             2             3 
      1   0.697208D+00 -0.202959D+02  0.911806D+01
      2   0.151588D+01  0.328297D+02 -0.810306D+01
      3  -0.221309D+01 -0.125338D+02 -0.101499D+01
      4   0.145422D+02  0.202832D+01  0.722402D+01
      5   0.122913D+02  0.364903D+01  0.633691D+01
      6   0.673344D+01 -0.166393D+01  0.287558D+02
 End of Minotr F.D. properties on file   722 Mask=       B NFrqRd=     1 NDeriv=    42 ND12= 1 LenFil=    1515:
 Frequencies=    0.088559
 Property number 1 -- Alpha(-w,w) derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1   0.268825D+01  0.101972D+01  0.170224D+01  0.678413D+00 -0.455075D+01
      2   0.101972D+01 -0.282574D+01  0.244799D+00 -0.455075D+01 -0.316644D+01
      3   0.170224D+01  0.244799D+00  0.141370D+01 -0.888880D-01  0.112642D+01
                 6             7             8             9            10 
      1  -0.888880D-01  0.256961D+01 -0.554725D-01  0.933556D+00 -0.431805D+01
      2   0.112642D+01 -0.554725D-01  0.187618D+01 -0.249074D+00  0.878750D-01
      3   0.634775D-01  0.933556D+00 -0.249074D+00 -0.649921D+01 -0.949644D+00
                11            12            13            14            15 
      1   0.878750D-01 -0.949644D+00 -0.151652D+01  0.305767D+01  0.285901D+00
      2   0.284791D+01  0.569506D-01  0.305767D+01  0.363921D+01 -0.153540D+00
      3   0.569506D-01 -0.176557D+01  0.285901D+00 -0.153540D+00  0.503050D+00
                16            17            18            19            20 
      1  -0.134515D+01  0.789065D-01 -0.190893D+01  0.782952D+01  0.218479D+00
      2   0.789065D-01 -0.907442D+00 -0.407910D-01  0.218479D+00 -0.131719D+01
      3  -0.190893D+01 -0.407910D-01  0.627558D+01 -0.137288D+01 -0.421916D+00
                21            22            23            24            25 
      1  -0.137288D+01  0.504336D+00 -0.279933D+01 -0.340173D+00 -0.190944D+01
      2  -0.421916D+00 -0.279933D+01 -0.175208D+01  0.298989D+00 -0.357955D+00
      3   0.965741D+00 -0.340173D+00  0.298989D+00 -0.364621D+00  0.868742D+00
                26            27            28            29            30 
      1  -0.357955D+00  0.868742D+00 -0.428935D+01 -0.278305D+01  0.305496D+00
      2   0.317792D+00 -0.439589D+00 -0.278305D+01 -0.297347D+00 -0.110263D+00
      3  -0.439589D+00 -0.121947D+01  0.305496D+00 -0.110263D+00  0.144370D+00
                31            32            33            34            35 
      1  -0.157058D+01  0.172490D+01 -0.811749D-01  0.827456D+00  0.180132D-01
      2   0.172490D+01 -0.819187D+01 -0.517578D+00  0.180132D-01  0.200743D+00
      3  -0.811749D-01 -0.517578D+00 -0.120780D+01  0.528673D+00 -0.181769D+01
                36            37            38            39            40 
      1   0.528673D+00 -0.197441D+01 -0.113599D+01 -0.274242D+01 -0.185005D+01
      2  -0.181769D+01 -0.113599D+01  0.218405D+00  0.401057D+00  0.209634D+01
      3  -0.280319D+00 -0.274242D+01  0.401057D+00 -0.828698D+00  0.376909D+00
                41            42            43            44            45 
      1   0.209634D+01  0.376909D+00 -0.515400D+01  0.126158D+01 -0.306387D+00
      2  -0.244053D+01 -0.898632D+00  0.126158D+01 -0.159054D+01 -0.633164D+00
      3  -0.898632D+00 -0.103030D+00 -0.306387D+00 -0.633164D+00 -0.165428D+01
                46            47            48            49            50 
      1   0.328901D+01 -0.520188D+00  0.946508D+00  0.521753D+00 -0.174121D+01
      2  -0.520188D+00  0.795071D-01 -0.229777D+00 -0.174121D+01  0.483240D+01
      3   0.946508D+00 -0.229777D+00  0.363166D+01 -0.560407D+00  0.110986D+00
                51            52            53            54            55 
      1  -0.560407D+00  0.143870D+01 -0.593143D+00  0.345979D+01 -0.144932D+02
      2   0.110986D+00 -0.593143D+00 -0.828000D-01  0.493563D+00 -0.773566D+00
      3   0.537336D+00  0.345979D+01  0.493563D+00 -0.170736D+01  0.175819D+01
                56            57            58            59            60 
      1  -0.773566D+00  0.175819D+01 -0.109799D+01 -0.228503D+01  0.244454D+00
      2  -0.332073D+01  0.181016D+00 -0.228503D+01 -0.226575D+00  0.497635D+00
      3   0.181016D+00 -0.257419D+01  0.244454D+00  0.497635D+00  0.101072D+00
                61            62            63            64            65 
      1   0.247123D+01  0.361413D+00 -0.346517D+01  0.171061D+01  0.288299D+00
      2   0.361413D+00  0.952488D+00 -0.195371D+00  0.288299D+00 -0.264855D+00
      3  -0.346517D+01 -0.195371D+00  0.217551D+01 -0.104425D+01 -0.255259D-01
                66            67            68            69            70 
      1  -0.104425D+01  0.120058D+00 -0.371472D+00 -0.300318D-01 -0.170183D+01
      2  -0.255259D-01 -0.371472D+00  0.280361D-01 -0.112915D+01 -0.286287D-01
      3   0.138760D+01 -0.300318D-01 -0.112915D+01 -0.453059D-01  0.114816D+01
                71            72            73            74            75 
      1  -0.286287D-01  0.114816D+01  0.225431D+01  0.193633D+01 -0.529565D+00
      2  -0.162175D+01  0.439022D+00  0.193633D+01  0.243145D+01 -0.139289D+00
      3   0.439022D+00 -0.810359D+01 -0.529565D+00 -0.139289D+00  0.433479D+00
                76            77            78            79            80 
      1   0.297873D+01  0.300371D+01 -0.131818D-01 -0.115646D+01 -0.345598D+00
      2   0.300371D+01  0.699246D+01 -0.459876D+00 -0.345598D+00 -0.126477D+01
      3  -0.131818D-01 -0.459876D+00  0.990449D+00  0.517437D+00  0.111774D+01
                81            82            83            84            85 
      1   0.517437D+00 -0.689964D+00  0.127244D+00  0.905474D+00 -0.271488D+00
      2   0.111774D+01  0.127244D+00  0.188332D+00 -0.219482D+00  0.425503D+00
      3   0.143866D+00  0.905474D+00 -0.219482D+00 -0.107295D+01 -0.712511D-01
                86            87            88            89            90 
      1   0.425503D+00 -0.712511D-01  0.169135D+01 -0.206590D+00  0.410021D+00
      2   0.300723D+00  0.990965D+00 -0.206590D+00  0.124405D+01  0.620118D+00
      3   0.990965D+00 -0.222384D+00  0.410021D+00  0.620118D+00  0.826909D+01
                91            92            93            94            95 
      1   0.645968D+01  0.676215D+00 -0.226212D+00  0.944653D+00  0.108031D+01
      2   0.676215D+00  0.260260D+01  0.221395D+00  0.108031D+01 -0.736337D+00
      3  -0.226212D+00  0.221395D+00  0.631740D+00  0.116998D+00 -0.103163D+00
                96            97            98            99           100 
      1   0.116998D+00 -0.753386D+00  0.158437D+00  0.416801D+00 -0.200867D+01
      2  -0.103163D+00  0.158437D+00 -0.349267D+00 -0.552725D+00  0.759040D+00
      3  -0.502705D+00  0.416801D+00 -0.552725D+00 -0.404041D+00  0.141050D+01
               101           102           103           104           105 
      1   0.759040D+00  0.141050D+01  0.381517D+00 -0.715006D-01 -0.115152D+00
      2  -0.667020D+00 -0.432154D+00 -0.715006D-01  0.497258D+00  0.301224D+00
      3  -0.432154D+00 -0.198835D+01 -0.115152D+00  0.301224D+00 -0.145545D+00
               106           107           108           109           110 
      1   0.229898D+01 -0.550527D+00 -0.221508D+01 -0.437025D+01  0.178814D+01
      2  -0.550527D+00  0.156702D+01  0.747969D+00  0.178814D+01 -0.112779D+01
      3  -0.221508D+01  0.747969D+00  0.442436D+01 -0.210697D+01  0.819138D+00
               111           112           113           114           115 
      1  -0.210697D+01  0.146307D+01 -0.616173D+00  0.618304D+00 -0.321629D+01
      2   0.819138D+00 -0.616173D+00  0.121355D+01 -0.434872D+00  0.108999D+01
      3  -0.208457D+01  0.618304D+00 -0.434872D+00  0.699544D+00 -0.244826D+01
               116           117           118           119           120 
      1   0.108999D+01 -0.244826D+01  0.791252D+01 -0.168855D+01  0.194352D+01
      2  -0.128351D+01  0.987409D+00 -0.168855D+01  0.145247D+01 -0.345947D+00
      3   0.987409D+00 -0.275417D+01  0.194352D+01 -0.345947D+00  0.170604D+01
               121           122           123           124           125 
      1  -0.128590D+01  0.104703D+01 -0.342307D+00  0.393921D+01 -0.830426D+00
      2   0.104703D+01 -0.989801D+00  0.370592D+00 -0.830426D+00  0.941802D+00
      3  -0.342307D+00  0.370592D+00 -0.303533D+00  0.206065D+01 -0.477413D+00
               126 
      1   0.206065D+01
      2  -0.477413D+00
      3   0.133404D+01
 Property number 2 -- FD Optical Rotation Tensor derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1  -0.240050D+01 -0.282736D+01 -0.286753D+01 -0.341013D+01 -0.286975D+01
      2   0.427822D+01  0.375268D+00  0.254557D+01 -0.851118D+00  0.332746D+01
      3   0.307116D+01  0.524882D+01  0.119010D+01  0.762980D+01 -0.346518D+01
                 6             7             8             9            10 
      1  -0.169555D+00 -0.154842D+01  0.276447D+01  0.729434D+01  0.230918D+01
      2   0.114259D+01 -0.236497D+01 -0.538334D+00 -0.699476D+01 -0.135782D+01
      3  -0.893887D+00  0.252017D+01 -0.242164D+01  0.153644D+01 -0.105459D+01
                11            12            13            14            15 
      1  -0.142786D+01 -0.139779D+00 -0.203444D+01 -0.208842D+01 -0.277667D+01
      2  -0.198407D+00  0.138165D+01  0.958213D-01  0.504905D+00  0.162908D+01
      3  -0.433801D+01 -0.851357D+00  0.133224D+01  0.194628D+01  0.861722D+00
                16            17            18            19            20 
      1   0.148858D+01  0.433938D+01 -0.240002D+01 -0.170927D+01  0.709969D+01
      2  -0.442213D+01 -0.351127D+00 -0.110944D+00 -0.272372D+01 -0.166061D+01
      3  -0.171253D+01  0.659835D+00 -0.148035D+01 -0.506001D+01  0.176337D+01
                21            22            23            24            25 
      1   0.298613D+00  0.302835D+01  0.415202D+01  0.557085D+01  0.273208D+01
      2  -0.914558D+01 -0.150387D+01 -0.677289D+00  0.227452D+00 -0.114579D+02
      3   0.123119D+01  0.304446D+01  0.282713D+00 -0.200721D+01  0.193935D+01
                26            27            28            29            30 
      1   0.160473D+02 -0.144267D+01  0.106270D+01 -0.146834D+01 -0.138090D+00
      2  -0.349474D+01  0.504802D+01 -0.180244D+01 -0.250103D+00  0.349086D+01
      3  -0.528072D+01 -0.636541D+00  0.143303D+02  0.252997D+01 -0.716333D+00
                31            32            33            34            35 
      1   0.361403D+00  0.104266D+01 -0.763021D+01 -0.608777D+00 -0.363102D+01
      2  -0.546978D+00  0.110636D+00 -0.174469D+01 -0.201000D+01  0.221622D+01
      3   0.117668D+02 -0.156374D+01 -0.131321D+00 -0.261507D+01  0.873654D+00
                36            37            38            39            40 
      1   0.267817D+00 -0.246148D+01  0.545117D+00  0.102980D+01  0.122109D+01
      2  -0.373344D+00 -0.805561D+01  0.252827D+01  0.143528D+01  0.215271D+01
      3  -0.141440D+01  0.540535D+01 -0.772029D+01 -0.973867D-01  0.397267D+00
                41            42            43            44            45 
      1  -0.938161D+00 -0.422348D+01 -0.135144D+01  0.319957D+01 -0.207870D+01
      2  -0.261775D+01 -0.133171D+01 -0.573946D+01 -0.177591D+00 -0.572847D+01
      3   0.765329D+01  0.197193D+01 -0.219487D+00  0.498242D+01  0.172815D+01
                46            47            48            49            50 
      1  -0.228967D+01  0.132543D+01 -0.816471D+01  0.229156D+01 -0.169036D+01
      2  -0.140453D+01  0.148656D+01 -0.169161D+00  0.871312D+00 -0.993179D+00
      3   0.881965D+01 -0.494235D+01  0.135802D+01  0.548910D+01 -0.209935D+00
                51            52            53            54            55 
      1  -0.583991D+01 -0.945931D+01  0.258989D+01  0.296562D+01  0.230899D+01
      2  -0.854415D+00 -0.657606D+01  0.235137D+01  0.946231D+00 -0.691235D+00
      3  -0.124532D+01  0.223568D+01 -0.205794D+01  0.918028D+01  0.950868D+01
                56            57            58            59            60 
      1  -0.318707D+01 -0.214855D+01 -0.753020D+00 -0.158391D+00 -0.384372D+01
      2  -0.474398D-01  0.126173D+02  0.852786D+00 -0.525740D+00  0.151597D+01
      3  -0.133243D+02 -0.109243D+01  0.219139D+00  0.958198D+00  0.889786D+00
                61            62            63            64            65 
      1  -0.383686D+01 -0.415562D+00  0.213518D+01  0.528998D+00 -0.709397D-01
      2   0.134423D+01  0.161738D+01 -0.422674D+01  0.125868D+01  0.298728D+00
      3  -0.949107D+00  0.406710D+01  0.279084D+01  0.123218D+01 -0.562837D+00
                66            67            68            69            70 
      1  -0.740849D+00  0.363325D+00  0.692390D+00 -0.439029D-01 -0.109986D+01
      2   0.578889D+00 -0.271485D+00 -0.185192D+00 -0.556655D-01 -0.272062D+01
      3  -0.595066D+00  0.130131D+01 -0.340138D+00 -0.214821D+00 -0.857745D+00
                71            72            73            74            75 
      1   0.237517D+01  0.480185D+01  0.149393D+01  0.128443D+01 -0.109567D+01
      2   0.353965D+00 -0.842389D-01 -0.102472D+01 -0.960824D+00  0.178318D+01
      3   0.575322D+00  0.394517D+00  0.246804D+00 -0.250422D+01 -0.406991D+00
                76            77            78            79            80 
      1   0.982622D+00  0.297938D+01 -0.347430D+01 -0.419145D+00 -0.101201D+01
      2  -0.614104D+00 -0.132358D+01  0.216976D+01  0.422411D-01  0.141103D+01
      3   0.275372D+01 -0.726550D+01  0.741131D+00 -0.167268D+01  0.153296D+01
                81            82            83            84            85 
      1   0.343893D+00 -0.722256D+00 -0.133244D+00  0.774599D+00  0.266183D+00
      2  -0.289173D+00  0.211222D+01 -0.499705D+00 -0.908448D+00  0.203667D+00
      3  -0.894354D+00 -0.134551D+01 -0.761726D+00  0.889910D+00  0.247906D+00
                86            87            88            89            90 
      1  -0.812869D+00  0.310883D+00 -0.424795D+00  0.308891D+01 -0.771998D+01
      2   0.109936D+01 -0.192253D+00 -0.385612D+01  0.124009D+01  0.105263D+02
      3   0.406960D+00 -0.118049D+01  0.176610D+01 -0.171561D+01 -0.845304D+00
                91            92            93            94            95 
      1  -0.108238D+01 -0.196584D+00  0.222868D+01  0.215921D-01 -0.133944D+00
      2   0.279506D+01  0.855916D+00 -0.933251D+00  0.767330D+00  0.224383D+00
      3  -0.205351D+02 -0.261055D+01  0.431342D+00 -0.339222D+01 -0.707173D+00
                96            97            98            99           100 
      1   0.187972D+00  0.149122D+01  0.861160D+00 -0.402552D+00 -0.326493D+01
      2  -0.104924D+01 -0.225992D+01 -0.301596D+00 -0.285713D+00 -0.791132D+00
      3  -0.199504D+00  0.167570D+01 -0.342515D+00 -0.525890D+00 -0.395362D+01
               101           102           103           104           105 
      1   0.239240D+00  0.497458D+01  0.122180D+00 -0.126061D+01  0.542652D-01
      2   0.747603D+00  0.284596D+01  0.613254D+00  0.179363D+00  0.302815D-01
      3  -0.506304D+00  0.298707D+01  0.479548D+00 -0.298402D+00  0.954360D-01
               106           107           108           109           110 
      1   0.559158D+01  0.366322D+00 -0.978720D+01  0.436383D+01 -0.108227D+01
      2   0.616648D+00 -0.104400D+01 -0.442315D+01  0.848379D+00 -0.923126D+00
      3   0.512278D+01  0.753533D+00 -0.492585D+01 -0.854226D+01  0.879949D+00
               111           112           113           114           115 
      1   0.489297D+01 -0.156746D+01  0.672260D+00 -0.142790D+01  0.515137D+01
      2   0.287490D+01 -0.605261D+00  0.638594D-01 -0.660916D+00  0.846036D+00
      3  -0.410543D+01  0.295490D+01 -0.456533D+00  0.128588D+01 -0.652102D+01
               116           117           118           119           120 
      1  -0.415537D+00  0.554688D+01  0.186287D+01 -0.100242D+00  0.109592D+01
      2  -0.895102D+00  0.256290D+01  0.604254D+01 -0.145823D+01  0.553694D+01
      3   0.700352D+00 -0.484897D+01 -0.105369D+01 -0.370482D+01 -0.515581D+00
               121           122           123           124           125 
      1  -0.377165D+00  0.119886D+00 -0.628437D+00  0.122450D+01  0.395269D+00
      2  -0.116406D+01  0.812761D+00 -0.826250D+00  0.483302D+01 -0.131839D+01
      3  -0.499013D+00  0.198996D+01 -0.489206D+00 -0.712145D+00 -0.232675D+01
               126 
      1   0.768499D+00
      2   0.394898D+01
      3  -0.585581D-01
 Property number 4 -- D-Q polarizability derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1  -0.144720D+01  0.170998D+01  0.151319D+01  0.109518D+02 -0.484606D+01
      2  -0.261499D+01 -0.291260D+01 -0.356722D+01 -0.136293D+02 -0.993052D+01
      3   0.406219D+01  0.120262D+01  0.205403D+01  0.267750D+01  0.147766D+02
      4   0.443428D+01 -0.107483D+02  0.411612D+01 -0.165887D+02 -0.168373D+02
      5   0.795631D+01  0.662629D+00  0.126091D+01 -0.288878D+01  0.278597D+01
      6   0.383372D+01  0.118090D+01  0.490737D+01  0.873173D-01  0.173554D+00
                 6             7             8             9            10 
      1  -0.100854D+01  0.630775D+01 -0.460173D-01  0.116163D+02 -0.397317D+01
      2   0.384670D+01 -0.301886D+01  0.218128D+01  0.595769D+01  0.558613D+01
      3  -0.283816D+01 -0.328889D+01 -0.213526D+01 -0.175740D+02 -0.161295D+01
      4   0.310925D+01  0.183420D+01  0.499649D+01  0.171234D+00 -0.244253D+00
      5   0.336181D+01  0.241090D+01  0.370598D+00 -0.119348D+02 -0.282077D+01
      6  -0.147958D+01  0.229035D+01  0.804341D+00 -0.838757D+01 -0.295667D+01
                11            12            13            14            15 
      1  -0.448489D+01 -0.333287D+01  0.813629D+00  0.117699D+01  0.710467D+00
      2   0.848085D+01  0.662201D+00  0.241365D+01 -0.147566D+01  0.332286D+00
      3  -0.399595D+01  0.267067D+01 -0.322728D+01  0.298667D+00 -0.104275D+01
      4  -0.347751D+00 -0.256939D+01 -0.161166D+01  0.373793D+01 -0.233781D+00
      5  -0.699683D+00 -0.162555D+01  0.361039D+00  0.573471D+00  0.254739D+01
      6  -0.407994D+00 -0.636217D+00  0.239606D+00  0.113025D+01 -0.245707D+00
                16            17            18            19            20 
      1  -0.503317D+01 -0.115938D+00  0.839772D+01 -0.337146D+02 -0.788424D+01
      2  -0.357155D+00 -0.289295D+01  0.767472D+01  0.192416D+02  0.712022D+01
      3   0.539033D+01  0.300888D+01 -0.160724D+02  0.144730D+02  0.764014D+00
      4  -0.310015D+01 -0.833264D+00 -0.331191D+01 -0.111847D+02 -0.135858D+02
      5  -0.421993D+00 -0.134676D+01  0.479252D+01  0.631493D+01  0.407647D+00
      6  -0.400688D+01  0.350089D+00  0.723882D+01  0.275744D+01  0.240005D+01
                21            22            23            24            25 
      1   0.329843D+00 -0.180018D+01  0.980573D+01  0.619879D+00  0.869180D+01
      2  -0.487560D+01  0.282456D+01 -0.145747D+02 -0.153479D+01 -0.607575D+01
      3   0.454576D+01 -0.102438D+01  0.476900D+01  0.914911D+00 -0.261606D+01
      4   0.252173D+01 -0.177919D+01  0.798060D+01 -0.123049D+01  0.423902D+01
      5  -0.140026D+02 -0.445790D+00 -0.147880D+01  0.197593D+01  0.127589D+01
      6   0.152804D+01 -0.138963D+01 -0.322870D+01 -0.686365D+01 -0.165883D+01
                26            27            28            29            30 
      1  -0.838047D+00 -0.745366D+01 -0.160057D+01 -0.116097D+01 -0.728101D+00
      2  -0.712379D+00 -0.305517D+01  0.650999D+01  0.294543D-01  0.933678D+00
      3   0.155043D+01  0.105088D+02 -0.490942D+01  0.113151D+01 -0.205576D+00
      4   0.471609D+01 -0.960759D+00  0.517985D+01  0.155666D+02 -0.728976D+00
      5  -0.115797D+01  0.721086D+01 -0.362772D+00  0.777408D-01  0.629327D+01
      6   0.165955D+01  0.174017D+01 -0.165379D+01 -0.406093D+00 -0.143794D+01
                31            32            33            34            35 
      1  -0.534101D+00 -0.267927D+02 -0.203253D+01  0.830664D-01  0.257500D+00
      2  -0.236698D+01  0.392821D+02  0.149373D+01  0.762226D+00  0.163474D+00
      3   0.290108D+01 -0.124894D+02  0.538802D+00 -0.845293D+00 -0.420973D+00
      4   0.108482D+02 -0.101332D+01  0.112755D+01 -0.143345D+01 -0.697054D+00
      5   0.504810D+00  0.152699D+01 -0.197399D+01  0.359908D+01  0.132976D+01
      6   0.847687D+00  0.435183D+01  0.142810D+02 -0.225948D+01  0.127002D+02
                36            37            38            39            40 
      1  -0.843818D+01 -0.268403D+01 -0.499487D+00 -0.129383D+02 -0.812022D+01
      2   0.471023D+01  0.789164D+00 -0.176550D+01  0.876029D+01  0.552378D+01
      3   0.372796D+01  0.189486D+01  0.226499D+01  0.417805D+01  0.259644D+01
      4   0.438459D+00 -0.236796D+00  0.694200D+01  0.272434D+01  0.101864D+02
      5   0.209692D+00 -0.173028D+02  0.320432D+01  0.313750D+01  0.349683D+01
      6   0.148227D+01  0.222879D+01 -0.108357D+01 -0.118824D+01 -0.100917D+01
                41            42            43            44            45 
      1   0.413632D+00  0.114737D+01 -0.251422D+02  0.469709D+01 -0.539556D+01
      2   0.705121D+01 -0.154467D+01  0.151474D+02 -0.127991D+01 -0.184479D+01
      3  -0.746484D+01  0.397295D+00  0.999480D+01 -0.341718D+01  0.724035D+01
      4  -0.775416D+01 -0.373980D+01  0.647822D+01 -0.576039D+01 -0.116372D+01
      5  -0.448194D+01 -0.302131D+01  0.162506D+01 -0.283337D+01 -0.112179D+02
      6   0.689708D+00  0.584104D+01  0.104772D+01  0.376211D+01  0.266984D+01
                46            47            48            49            50 
      1  -0.223444D+01  0.441584D+01 -0.933738D+00  0.194554D+01 -0.138975D+02
      2   0.339152D+01 -0.635740D+01 -0.148112D+01 -0.534861D+01  0.276382D+02
      3  -0.115709D+01  0.194156D+01  0.241486D+01  0.340307D+01 -0.137407D+02
      4   0.133751D+02  0.221253D+01  0.344737D+01  0.958606D+01 -0.139189D+02
      5  -0.381163D+01  0.224585D+01 -0.675069D+01  0.125693D+01 -0.856198D+00
      6   0.442642D+01 -0.188984D+01  0.138235D+02 -0.277589D+01  0.425600D-02
                51            52            53            54            55 
      1   0.101336D+01  0.402935D-02  0.102037D+01 -0.106237D+02  0.672227D+02
      2   0.691846D+00 -0.235501D+01  0.824608D+00  0.782830D+01 -0.402742D+02
      3  -0.170521D+01  0.235098D+01 -0.184498D+01  0.279544D+01 -0.269485D+02
      4  -0.232660D+01  0.449782D+01 -0.207894D+01  0.123132D+02  0.217444D+02
      5  -0.210169D+01 -0.695333D+01  0.299139D+01  0.215106D+01 -0.890868D+01
      6   0.736501D+01  0.147329D+02  0.635055D+01 -0.442992D+01 -0.245243D+01
                56            57            58            59            60 
      1   0.279359D+01 -0.397466D+01  0.243779D+01  0.360960D+01  0.509622D+00
      2   0.226262D+01  0.596965D+01  0.936392D+00  0.263326D+01 -0.196274D+00
      3  -0.505620D+01 -0.199500D+01 -0.337419D+01 -0.624286D+01 -0.313348D+00
      4   0.196749D+02 -0.216873D+01  0.161117D+02  0.601354D+01 -0.212290D+01
      5  -0.651711D+00  0.214579D+02 -0.185503D+00 -0.175206D+01  0.162767D+01
      6  -0.897952D+00  0.365301D+01 -0.141578D+01 -0.946216D+00  0.568382D+01
                61            62            63            64            65 
      1  -0.687667D+01  0.775799D+00  0.780020D+01 -0.198026D+00  0.378878D+00
      2   0.700596D+01 -0.444055D+00 -0.105894D+02 -0.388392D+01 -0.386045D+00
      3  -0.129292D+00 -0.331744D+00  0.278916D+01  0.408194D+01  0.716691D-02
      4  -0.258352D+01 -0.389423D+01  0.531328D+01  0.129056D+01  0.202597D+01
      5   0.194709D+02  0.205086D+01 -0.104475D+02 -0.167758D+01  0.119960D+00
      6   0.637283D+01  0.585728D+01 -0.374567D+01 -0.113399D+01 -0.950058D+00
                66            67            68            69            70 
      1   0.153301D+01  0.785341D-01 -0.304292D+01  0.676278D+00  0.163599D+01
      2   0.182092D+01  0.442806D+00  0.620261D+00 -0.227701D+01  0.293893D+01
      3  -0.335393D+01 -0.521340D+00  0.242266D+01  0.160073D+01 -0.457491D+01
      4  -0.977194D+00  0.213486D+01  0.521666D+00 -0.336159D+00 -0.128902D+01
      5   0.670778D+01  0.168324D+00 -0.114707D+01 -0.219422D+00  0.469560D+01
      6   0.146745D+01 -0.954132D+00 -0.151462D+01  0.543321D+01  0.194383D+01
                71            72            73            74            75 
      1   0.246845D+01 -0.170297D+02  0.740606D+01  0.375402D+01 -0.139653D+01
      2  -0.128944D+01 -0.144163D+02  0.110323D+01  0.366333D+01  0.564032D-01
      3  -0.117901D+01  0.314460D+02 -0.850930D+01 -0.741735D+01  0.134013D+01
      4   0.733992D+00  0.129385D+01  0.129020D+02  0.151564D+02 -0.138745D+01
      5   0.520037D+00 -0.470847D+01 -0.840031D+00  0.311040D-01  0.267080D+01
      6   0.523505D+01 -0.100359D+02 -0.596903D+00  0.200930D+00  0.162572D+01
                76            77            78            79            80 
      1   0.384047D+01 -0.602275D+01  0.335622D+00 -0.274497D+01  0.540227D+00
      2   0.565334D+01  0.231266D+02 -0.221794D+01  0.542495D+00 -0.313936D+01
      3  -0.949381D+01 -0.171038D+02  0.188232D+01  0.220248D+01  0.259913D+01
      4   0.182988D+02  0.301672D+02 -0.181425D+01 -0.324930D+01 -0.476383D+01
      5   0.700932D+00 -0.555207D+00  0.368143D+01  0.309081D+01  0.420790D+01
      6   0.932182D+00  0.811855D+00  0.475693D+01  0.231247D+01  0.509954D+01
                81            82            83            84            85 
      1  -0.214865D+01 -0.194191D+01  0.727091D+00  0.473870D+01 -0.169670D+01
      2   0.130409D+01 -0.110466D+01  0.514756D+00 -0.984733D+00  0.198673D+01
      3   0.844561D+00  0.304657D+01 -0.124185D+01 -0.375397D+01 -0.290030D+00
      4   0.481046D+01 -0.187452D+00  0.250937D+01  0.640723D+00  0.262750D+01
      5  -0.627121D+00  0.107505D+01  0.198748D-01  0.332284D+01 -0.132358D+00
      6  -0.945879D+00  0.897793D+00 -0.107548D+01 -0.192648D+01  0.178772D+00
                86            87            88            89            90 
      1  -0.206772D+01 -0.103450D+01  0.468455D+01 -0.314845D+01 -0.180240D+02
      2   0.424862D+00  0.192163D+01 -0.314656D+01  0.179306D+01 -0.137648D+02
      3   0.164286D+01 -0.887132D+00 -0.153800D+01  0.135539D+01  0.317888D+02
      4   0.166750D+01  0.210668D+01  0.160471D+01  0.266486D+01  0.245767D+01
      5   0.195776D+01 -0.101084D+01  0.585978D+01  0.146219D+01  0.183898D+02
      6   0.124882D+01  0.497969D+01  0.397447D+00  0.538666D+01  0.112155D+02
                91            92            93            94            95 
      1   0.338748D+01  0.938898D+01  0.139849D+01  0.189420D+01  0.669123D+00
      2  -0.333276D+01 -0.115102D+02 -0.773605D+00 -0.365685D+01  0.741675D+00
      3  -0.547243D-01  0.212120D+01 -0.624888D+00  0.176264D+01 -0.141080D+01
      4  -0.120166D+02 -0.955532D+00  0.132352D+01  0.620152D+00 -0.496890D+01
      5   0.328658D+00  0.500020D+00 -0.152810D+01  0.594310D+00 -0.872447D-01
      6   0.214359D+01 -0.100983D+01 -0.350638D+01 -0.235082D+00  0.331827D+00
                96            97            98            99           100 
      1   0.236708D+00 -0.227336D-01 -0.667615D+00 -0.117204D+01  0.528477D+01
      2   0.564687D-01  0.126979D-01  0.710288D+00 -0.169728D+00 -0.255598D+01
      3  -0.293176D+00  0.100356D-01 -0.426736D-01  0.134176D+01 -0.272879D+01
      4  -0.348859D+00  0.170489D+01 -0.167690D+00 -0.137117D+01 -0.885329D+01
      5  -0.197284D+01  0.127827D+01 -0.503035D+00 -0.876670D+00 -0.541291D+01
      6   0.544809D+00 -0.172776D+01  0.227598D+01  0.978432D+00  0.513318D+01
               101           102           103           104           105 
      1  -0.111363D+01 -0.251818D+01 -0.141744D+01 -0.164341D+01  0.140406D-01
      2  -0.513518D+00  0.207931D+01  0.895541D+00  0.244457D+01  0.137054D+01
      3   0.162715D+01  0.438866D+00  0.521903D+00 -0.801164D+00 -0.138458D+01
      4   0.536981D+01  0.527439D+01  0.212463D+01 -0.449966D+00 -0.158417D+01
      5   0.159880D+01  0.788562D+01  0.200432D+00 -0.119622D+01 -0.143475D+00
      6  -0.195182D+01 -0.816076D+01 -0.113965D+01  0.655935D+00  0.152660D+01
               106           107           108           109           110 
      1  -0.324500D+01 -0.235593D+01  0.225834D+00  0.103028D+02 -0.242779D+01
      2   0.337488D+01  0.368538D+01 -0.542681D+01 -0.311554D+01 -0.133530D+01
      3  -0.129873D+00 -0.132945D+01  0.520098D+01 -0.718724D+01  0.376309D+01
      4   0.760386D+01 -0.428905D+01 -0.771722D+01 -0.186078D+02  0.105644D+02
      5   0.775277D+01 -0.242238D+01 -0.122399D+02  0.102877D+02 -0.405533D+01
      6  -0.852149D+01  0.389372D+01  0.158127D+02 -0.948939D+01  0.465573D+01
               111           112           113           114           115 
      1   0.393432D+01 -0.156118D+01 -0.235208D+01 -0.315473D+00  0.327016D+01
      2  -0.168864D+01 -0.103060D+01  0.483511D+01 -0.154512D+01 -0.208347D+01
      3  -0.224568D+01  0.259178D+01 -0.248303D+01  0.186059D+01 -0.118669D+01
      4  -0.883124D+01  0.725224D+01 -0.337398D+01  0.390418D+01 -0.113801D+02
      5   0.934846D+01 -0.177579D+01  0.218855D+01 -0.132626D+01  0.100667D+02
      6  -0.884132D+01  0.404362D+01 -0.228058D+01  0.428422D+01 -0.105979D+02
               116           117           118           119           120 
      1   0.106644D+01  0.122983D+01  0.441164D+02 -0.844857D+01  0.109963D+02
      2  -0.249746D+01 -0.327178D+01 -0.247027D+02  0.413492D+01 -0.622227D+01
      3   0.143102D+01  0.204195D+01 -0.194137D+02  0.431365D+01 -0.477406D+01
      4   0.564766D+01 -0.957856D+01 -0.973359D+01  0.672077D+01 -0.279888D+01
      5  -0.396115D+01  0.974919D+01  0.141406D+02 -0.287490D+01  0.968931D+01
      6   0.600216D+01 -0.112557D+02 -0.313776D+01  0.123503D+01 -0.130779D+01
               121           122           123           124           125 
      1  -0.540659D+01  0.425317D+01 -0.126319D+01  0.190767D+02 -0.404478D+01
      2   0.250440D+01 -0.134316D+01  0.384374D+00 -0.120585D+02  0.250658D+01
      3   0.290219D+01 -0.291001D+01  0.878820D+00 -0.701816D+01  0.153820D+01
      4   0.763368D+01 -0.391024D+01  0.245545D+01 -0.492714D+01  0.372535D+01
      5  -0.185539D+01  0.252199D+01 -0.142441D+01  0.136943D+02 -0.284645D+01
      6   0.155625D+01 -0.841602D+00  0.176017D+01 -0.246352D+01  0.172816D+01
               126 
      1   0.910393D+01
      2  -0.684803D+01
      3  -0.225590D+01
      4  -0.269478D+01
      5   0.851535D+01
      6  -0.175069D+01
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Aug 12 22:28:02 2021, MaxMem=  5368709120 cpu:            2107.0 elap:             264.2
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l601.exe)
 Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0.

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A)
 The electronic state is 1-A.
 Alpha  occ. eigenvalues --  -19.31383 -19.30435 -19.25289 -14.44651 -10.43362
 Alpha  occ. eigenvalues --  -10.37796 -10.35988  -1.19825  -1.15674  -1.11354
 Alpha  occ. eigenvalues --   -1.00358  -0.85454  -0.75271  -0.70454  -0.65491
 Alpha  occ. eigenvalues --   -0.64703  -0.59524  -0.56206  -0.55159  -0.53548
 Alpha  occ. eigenvalues --   -0.52320  -0.50329  -0.47788  -0.45456  -0.41315
 Alpha  occ. eigenvalues --   -0.40560  -0.37079  -0.34944
 Alpha virt. eigenvalues --    0.05707   0.07173   0.09077   0.10775   0.11333
 Alpha virt. eigenvalues --    0.13824   0.15067   0.15295   0.15793   0.17399
 Alpha virt. eigenvalues --    0.19238   0.19854   0.20623   0.21080   0.21598
 Alpha virt. eigenvalues --    0.23278   0.23965   0.25150   0.25461   0.26600
 Alpha virt. eigenvalues --    0.27952   0.28959   0.29322   0.30820   0.31527
 Alpha virt. eigenvalues --    0.32383   0.33450   0.33951   0.35153   0.36238
 Alpha virt. eigenvalues --    0.37004   0.37117   0.38264   0.39617   0.40076
 Alpha virt. eigenvalues --    0.40464   0.41519   0.42802   0.43461   0.44383
 Alpha virt. eigenvalues --    0.45323   0.45815   0.47487   0.47604   0.48140
 Alpha virt. eigenvalues --    0.49274   0.49587   0.51841   0.52815   0.53537
 Alpha virt. eigenvalues --    0.54470   0.55558   0.56509   0.57358   0.57765
 Alpha virt. eigenvalues --    0.58880   0.59165   0.60179   0.61260   0.62232
 Alpha virt. eigenvalues --    0.63247   0.64005   0.65404   0.65810   0.67424
 Alpha virt. eigenvalues --    0.68483   0.69348   0.71822   0.72459   0.74287
 Alpha virt. eigenvalues --    0.74465   0.75062   0.75755   0.76937   0.78016
 Alpha virt. eigenvalues --    0.79792   0.80714   0.81428   0.82924   0.85712
 Alpha virt. eigenvalues --    0.86753   0.88554   0.91256   0.93027   0.94023
 Alpha virt. eigenvalues --    0.96690   1.00023   1.00883   1.03402   1.05803
 Alpha virt. eigenvalues --    1.08769   1.10073   1.12417   1.15283   1.16563
 Alpha virt. eigenvalues --    1.17879   1.19604   1.23463   1.25048   1.28168
 Alpha virt. eigenvalues --    1.30223   1.31578   1.36410   1.39578   1.47947
 Alpha virt. eigenvalues --    1.49983   1.52993   1.55739   1.57395   1.59964
 Alpha virt. eigenvalues --    1.60774   1.63394   1.65322   1.67954   1.71515
 Alpha virt. eigenvalues --    1.75876   1.79698   1.80074   1.83338   1.83753
 Alpha virt. eigenvalues --    1.86980   1.90288   1.92871   1.94214   1.95159
 Alpha virt. eigenvalues --    1.96959   1.97904   2.00077   2.05123   2.07545
 Alpha virt. eigenvalues --    2.09929   2.11175   2.13195   2.13985   2.15184
 Alpha virt. eigenvalues --    2.18299   2.22351   2.23905   2.26517   2.27789
 Alpha virt. eigenvalues --    2.29954   2.32332   2.34641   2.38331   2.42010
 Alpha virt. eigenvalues --    2.43809   2.47617   2.49180   2.51893   2.55593
 Alpha virt. eigenvalues --    2.61829   2.64640   2.69255   2.78215   2.91741
 Alpha virt. eigenvalues --    2.94058   2.95873   2.99262   3.03029   3.03545
 Alpha virt. eigenvalues --    3.07810   3.11603   3.11892   3.13271   3.18092
 Alpha virt. eigenvalues --    3.19329   3.24140   3.28838   3.35572   3.47003
 Alpha virt. eigenvalues --    3.54357   3.56725   3.67323   3.70045   3.91049
 Alpha virt. eigenvalues --    3.99319   4.07782
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C    4.363584   0.218935  -0.043872   0.005537   0.074566  -0.046180
     2  C    0.218935   5.781178  -0.127473  -0.066817  -0.000094  -0.365672
     3  C   -0.043872  -0.127473   5.070144   0.048949  -0.038472   0.024883
     4  O    0.005537  -0.066817   0.048949   8.217416  -0.065736   0.020071
     5  O    0.074566  -0.000094  -0.038472  -0.065736   8.260396  -0.018833
     6  N   -0.046180  -0.365672   0.024883   0.020071  -0.018833   8.329480
     7  O   -0.000662  -0.028783   0.298868  -0.015950   0.002695  -0.018976
     8  H   -0.017557   0.303149   0.058216  -0.004573   0.006573   0.068206
     9  H    0.356949   0.066742  -0.012802   0.003726  -0.069899  -0.083008
    10  H    0.332872   0.087733   0.018763   0.008341  -0.034672  -0.029345
    11  H   -0.000722  -0.038215   0.094596   0.205887   0.077599   0.001336
    12  H   -0.025606   0.222445  -0.017658  -0.008168   0.005043  -0.370050
    13  H    0.028590   0.220276  -0.018375  -0.003474   0.001838  -0.368241
    14  H   -0.003397   0.018247  -0.005652   0.011622   0.283759   0.006033
               7          8          9         10         11         12
     1  C   -0.000662  -0.017557   0.356949   0.332872  -0.000722  -0.025606
     2  C   -0.028783   0.303149   0.066742   0.087733  -0.038215   0.222445
     3  C    0.298868   0.058216  -0.012802   0.018763   0.094596  -0.017658
     4  O   -0.015950  -0.004573   0.003726   0.008341   0.205887  -0.008168
     5  O    0.002695   0.006573  -0.069899  -0.034672   0.077599   0.005043
     6  N   -0.018976   0.068206  -0.083008  -0.029345   0.001336  -0.370050
     7  O    8.273579  -0.001463   0.001174  -0.008084  -0.005775   0.023955
     8  H   -0.001463   0.612903  -0.023190   0.005911   0.005660  -0.002690
     9  H    0.001174  -0.023190   0.800483   0.002308  -0.002909   0.005066
    10  H   -0.008084   0.005911   0.002308   0.666462  -0.009023  -0.001102
    11  H   -0.005775   0.005660  -0.002909  -0.009023   0.503094   0.000533
    12  H    0.023955  -0.002690   0.005066  -0.001102   0.000533   0.944046
    13  H    0.001325  -0.031930   0.009342   0.003664   0.000066   0.150759
    14  H    0.000561  -0.000552   0.007656  -0.009142  -0.015474  -0.000400
              13         14
     1  C    0.028590  -0.003397
     2  C    0.220276   0.018247
     3  C   -0.018375  -0.005652
     4  O   -0.003474   0.011622
     5  O    0.001838   0.283759
     6  N   -0.368241   0.006033
     7  O    0.001325   0.000561
     8  H   -0.031930  -0.000552
     9  H    0.009342   0.007656
    10  H    0.003664  -0.009142
    11  H    0.000066  -0.015474
    12  H    0.150759  -0.000400
    13  H    0.962678  -0.000382
    14  H   -0.000382   0.534602
 Mulliken charges:
               1
     1  C    0.756965
     2  C   -0.291652
     3  C    0.649886
     4  O   -0.356832
     5  O   -0.484765
     6  N   -0.149706
     7  O   -0.522464
     8  H    0.021336
     9  H   -0.061638
    10  H   -0.034686
    11  H    0.183346
    12  H    0.073827
    13  H    0.043864
    14  H    0.172518
 Sum of Mulliken charges =  -0.00000
 Mulliken charges with hydrogens summed into heavy atoms:
               1
     1  C    0.660641
     2  C   -0.270315
     3  C    0.649886
     4  O   -0.173486
     5  O   -0.312247
     6  N   -0.032015
     7  O   -0.522464
 Electronic spatial extent (au):  <R**2>=            765.4236
 Charge=             -0.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=              4.0210    Y=              1.6848    Z=              0.3291  Tot=              4.3721
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -40.3212   YY=            -48.0651   ZZ=            -38.9103
   XY=             -5.5792   XZ=              4.9847   YZ=              0.1211
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=              2.1110   YY=             -5.6329   ZZ=              3.5219
   XY=             -5.5792   XZ=              4.9847   YZ=              0.1211
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=             37.5833  YYY=            -10.9069  ZZZ=              0.0208  XYY=              3.4383
  XXY=              5.8726  XXZ=              6.2926  XZZ=             -0.5780  YZZ=              1.3722
  YYZ=             -0.9814  XYZ=             -1.0834
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=           -431.5260 YYYY=           -431.3357 ZZZZ=            -68.0345 XXXY=            -34.6363
 XXXZ=             34.8181 YYYX=            -19.2408 YYYZ=              0.0966 ZZZX=              1.8465
 ZZZY=             -0.9039 XXYY=           -126.4966 XXZZ=            -87.6256 YYZZ=            -71.2198
 XXYZ=             -2.9253 YYXZ=              1.0332 ZZXY=             -6.1620
 N-N= 3.265820661662D+02 E-N=-1.586270290814D+03  KE= 3.948432999104D+02
 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Thu Aug 12 22:28:02 2021, MaxMem=  5368709120 cpu:               1.3 elap:               0.3
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l716.exe)
 Electric field and nuclear coordinate derivatives read from checkpoint file.
 Rotating derivatives to standard orientation.
 Dipole        = 1.54870977D+00 6.43249652D-01 1.30228296D-01
 Polarizability= 6.32193334D+01-2.58433716D+00 5.62968229D+01
                -7.22743658D-01 6.51250975D-01 4.40968707D+01
 Translational dAlpha, IFr= 1:
                x                       y                       z
         lhs       rhs           lhs       rhs           lhs       rhs
 1      0.0000    0.0000       -0.0000    0.0000       -0.0000    0.0000
 2     -0.0000    0.0000        0.0000    0.0000       -0.0000    0.0000
 3     -0.0000    0.0000       -0.0000    0.0000        0.0000    0.0000
 4     -0.0000    0.0000        0.0000    0.0000        0.0000    0.0000
 5      0.0000    0.0000       -0.0000    0.0000        0.0000    0.0000
 6      0.0000    0.0000        0.0000    0.0000        0.0000    0.0000
 Translational dG, IFr= 1:
                x                       y                       z
         lhs       rhs           lhs       rhs           lhs       rhs
 1      0.0000    0.0000        0.5161    0.5169       -1.0693   -1.0692
 2     -0.5161   -0.5169       -0.2939   -0.2932       -3.1717   -3.1697
 3      1.0693    1.0692        9.7908    9.7886        0.2929    0.2932
 4      0.2939    0.2932        0.0000    0.0000        1.0692    1.0692
 5     -6.6192   -6.6189       -1.0692   -1.0692        0.5159    0.5169
 6     -0.2929   -0.2932       -0.5159   -0.5169        0.0000    0.0000
 Translational dA, IFr= 1:
                x                       y                       z
         lhs       rhs           lhs       rhs           lhs       rhs
 1      0.0000    0.0000       -1.5508   -1.5508       -3.2076   -3.2076
 2      0.8795    0.8795        0.0000    0.0000       -3.2076   -3.2076
 3      0.8795    0.8795       -1.5508   -1.5508       -0.0000    0.0000
 4     -1.5508   -1.5508       -0.8795   -0.8795       -9.5090   -9.5090
 5      3.2076    3.2076       29.3658   29.3658        0.8795    0.8795
 6    -19.8568  -19.8568       -3.2076   -3.2076        1.5508    1.5508
 Rotational dAlpha, IFr= 1:
                x                       y                       z
         lhs       rhs           lhs       rhs           lhs       rhs
 1     -0.0846    0.0000       -2.0506   -2.0678        4.1611    4.2768
 2      1.8365    2.0678        1.2690    1.1727       12.7387   12.6787
 3     -4.1906   -4.2768      -39.1865  -39.1544       -1.2103   -1.1727
 4     -1.4015   -1.1727        0.0989    0.0000       -4.4086   -4.2768
 5     26.5299   26.4757        4.2377    4.2768       -2.0862   -2.0678
 6      1.1560    1.1727        2.0261    2.0678       -0.0162    0.0000
 Rotational dG, IFr= 1:
                x                       y                       z
         lhs       rhs           lhs       rhs           lhs       rhs
 1      0.0870    0.0000       -6.6169   -6.5223       -3.3503   -3.1953
 2      6.4248    6.5223        2.8048    2.5913       -9.2874   -9.4650
 3      3.2597    3.1953       10.1165   10.1699       -2.7521   -2.5913
 4     -2.6507   -2.5913       -0.0396    0.0000        3.2348    3.1953
 5     -1.2838   -0.7050       -2.8841   -3.1953       -6.6973   -6.5223
 6      2.5354    2.5913        6.5426    6.5223       -0.1086    0.0000
 Rotational dA, IFr= 1:
                x                       y                       z
         lhs       rhs           lhs       rhs           lhs       rhs
 1      3.7848    3.7290       14.2513   14.2136       13.9509   13.9553
 2     -4.3221   -4.3086        7.7887    7.7620       14.0516   13.9553
 3     -4.3125   -4.3086       14.2445   14.2136       17.2840   17.2211
 4      6.4346    6.4516        8.0861    8.0376       -8.3291   -8.1311
 5      3.1760    3.2659       13.5234   13.3188       -8.1807   -8.0376
 6     -5.9039   -5.1877       -2.8239   -3.2659       -6.7265   -6.4516
 Full mass-weighted force constant matrix:
 Low frequencies ---   -0.0010   -0.0009   -0.0004    2.9596    5.7483    8.8004
 Low frequencies ---   47.9717   96.8332  151.5223
 Diagonal vibrational polarizability:
       67.4860253      35.6629800     386.9730278
 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering
 activities (A**4/AMU), depolarization ratios for plane and unpolarized
 incident light, reduced masses (AMU), force constants (mDyne/A),
 Raman invariants Alpha2 = alpha**2, Beta2 = beta(alpha)**2 (A**4/AMU)
 ROA invariants AlphaG = alphaG', Gamma2 = beta(G')**2, Delta2 = beta(A)**2, (10**4 A**5/AMU)
 Far-From-Resonance Raman intensities (K), ROA intensites (10**4 K), CID=(ROA/Raman)*10**4
    Raman1;ROA1;CID1 =ICPu/SCPu(180), Raman2;ROA2;CID2 =ICPd/SCPd(90)
    Raman3;ROA3;CID3 =DCPI(180) RC180 = degree of circularity
 and normal coordinates:
 Incident light (cm**-1):   19436.35
                      1                      2                      3
                      A                      A                      A
 Frequencies --     47.9669                96.8329               151.5216
 Red. masses --      1.7485                 1.9636                 2.6078
 Frc consts  --      0.0024                 0.0108                 0.0353
 IR Inten    --     30.8864                18.3910                 5.3327
 RamAct Fr= 1--      0.1754                 0.5627                 0.0899
  Dep-P Fr= 1--      0.7280                 0.7307                 0.7340
  Dep-U Fr= 1--      0.8426                 0.8444                 0.8466
 Alpha2 Fr= 1--      0.0001                 0.0002                 0.0000
 Beta2  Fr= 1--      0.0246                 0.0792                 0.0127
 AlphaG Fr= 1--     -0.0013                -0.0018                -0.0002
 Gamma2 Fr= 1--      0.2153                -0.0712                 0.0109
 Delta2 Fr= 1--      0.1631                 0.0595                -0.0056
 Raman1 Fr= 1--       0.702                  2.251                  0.360
 ROA1   Fr= 1--      25.890                 -4.934                  0.866
 CID1   Fr= 1--      36.902                 -2.192                  2.407
 Raman2 Fr= 1--       0.296                  0.950                  0.152
 ROA2   Fr= 1--       3.862                 -2.185                  0.307
 CID2   Fr= 1--      13.067                 -2.299                  2.015
 Raman3 Fr= 1--       0.591                  1.900                  0.305
 ROA3   Fr= 1--      25.890                 -4.934                  0.866
 CID3   Fr= 1--      43.795                 -2.596                  2.843
 RC180  Fr= 1--       0.685                  0.689                  0.693
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.02  -0.01   0.03     0.02  -0.03  -0.01    -0.06  -0.12   0.20
     2   6     0.00  -0.00  -0.02    -0.00   0.01   0.02     0.03  -0.02   0.04
     3   6     0.01   0.01  -0.00    -0.01   0.01  -0.00    -0.02   0.01   0.02
     4   8    -0.02   0.00  -0.13     0.03   0.02   0.16    -0.02  -0.00   0.03
     5   8    -0.00  -0.01   0.05     0.01  -0.00  -0.10     0.05   0.12  -0.15
     6   7    -0.02  -0.01  -0.04    -0.01  -0.01   0.10     0.02   0.01  -0.14
     7   8     0.05   0.01   0.16    -0.04   0.00  -0.12    -0.01   0.02   0.03
     8   1     0.05  -0.02  -0.01    -0.02   0.04   0.02     0.19  -0.07   0.08
     9   1    -0.01  -0.01   0.05     0.01  -0.02   0.02    -0.13   0.01   0.58
    10   1    -0.06  -0.01   0.02     0.06  -0.08  -0.01    -0.12  -0.54   0.17
    11   1    -0.02   0.00  -0.15     0.03   0.03   0.15    -0.04  -0.02  -0.08
    12   1    -0.53  -0.26  -0.35    -0.54  -0.33  -0.23     0.08   0.18  -0.09
    13   1     0.40   0.33  -0.41     0.42   0.41  -0.26    -0.03  -0.15  -0.12
    14   1    -0.06  -0.06   0.12     0.07   0.02  -0.18     0.07   0.02  -0.19
                      4                      5                      6
                      A                      A                      A
 Frequencies --    263.6581               292.3915               312.4592
 Red. masses --      2.7899                 1.7026                 3.9498
 Frc consts  --      0.1143                 0.0858                 0.2272
 IR Inten    --      6.9488                89.5744                26.9409
 RamAct Fr= 1--      0.3786                 0.4716                 1.1535
  Dep-P Fr= 1--      0.6190                 0.7144                 0.2442
  Dep-U Fr= 1--      0.7646                 0.8334                 0.3925
 Alpha2 Fr= 1--      0.0009                 0.0003                 0.0139
 Beta2  Fr= 1--      0.0483                 0.0655                 0.0755
 AlphaG Fr= 1--     -0.0020                 0.0006                -0.0044
 Gamma2 Fr= 1--      0.1382                 0.2280                 0.0045
 Delta2 Fr= 1--      0.0461                 0.0563                -0.0284
 Raman1 Fr= 1--       1.514                  1.887                  4.614
 ROA1   Fr= 1--      14.738                 23.688                 -0.480
 CID1   Fr= 1--       9.732                 12.556                 -0.104
 Raman2 Fr= 1--       0.579                  0.786                  0.906
 ROA2   Fr= 1--       2.948                  5.021                  0.334
 CID2   Fr= 1--       5.091                  6.387                  0.368
 Raman3 Fr= 1--       1.158                  1.572                  1.811
 ROA3   Fr= 1--      14.738                 23.688                 -0.480
 CID3   Fr= 1--      12.727                 15.066                 -0.265
 RC180  Fr= 1--       0.529                  0.667                 -0.215
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.07  -0.07   0.02    -0.00  -0.01  -0.05    -0.02  -0.02   0.03
     2   6    -0.05   0.07  -0.04    -0.02  -0.04  -0.04     0.07   0.03  -0.11
     3   6     0.03   0.03  -0.02    -0.05  -0.00  -0.01     0.12   0.04  -0.10
     4   8     0.18   0.12   0.04    -0.04  -0.00   0.02    -0.01  -0.04   0.07
     5   8    -0.14  -0.12  -0.04     0.16   0.09  -0.02    -0.05  -0.03  -0.02
     6   7    -0.00   0.10  -0.03     0.02  -0.02   0.04    -0.20  -0.17   0.06
     7   8     0.04  -0.09   0.02    -0.05   0.00   0.01     0.15   0.26  -0.00
     8   1    -0.02   0.10  -0.03    -0.07  -0.02  -0.05     0.12   0.18  -0.10
     9   1     0.05  -0.11   0.14    -0.08   0.04  -0.01     0.06  -0.02   0.21
    10   1    -0.13  -0.18   0.00    -0.03  -0.03  -0.06    -0.15  -0.16   0.00
    11   1     0.16   0.25  -0.01    -0.06   0.02  -0.09    -0.01  -0.12  -0.03
    12   1     0.07   0.15   0.02     0.04  -0.06   0.04    -0.09  -0.44   0.10
    13   1    -0.05   0.08   0.02     0.02   0.06   0.06    -0.36  -0.39   0.18
    14   1    -0.45  -0.59   0.32    -0.42  -0.49   0.70    -0.16  -0.21   0.11
                      7                      8                      9
                      A                      A                      A
 Frequencies --    347.5246               417.6098               535.9993
 Red. masses --      2.5809                 4.9865                 5.0811
 Frc consts  --      0.1837                 0.5124                 0.8601
 IR Inten    --     26.6146                 3.5388                 2.9888
 RamAct Fr= 1--      0.3331                 2.8282                 4.8714
  Dep-P Fr= 1--      0.6723                 0.7401                 0.0977
  Dep-U Fr= 1--      0.8040                 0.8507                 0.1781
 Alpha2 Fr= 1--      0.0005                 0.0005                 0.0858
 Beta2  Fr= 1--      0.0446                 0.4010                 0.1446
 AlphaG Fr= 1--     -0.0060                 0.0004                -0.0163
 Gamma2 Fr= 1--     -0.0031                 0.2573                 0.2013
 Delta2 Fr= 1--     -0.0409                -0.0469                 0.0201
 Raman1 Fr= 1--       1.332                 11.313                 19.486
 ROA1   Fr= 1--      -1.607                 23.205                 19.974
 CID1   Fr= 1--      -1.206                  2.051                  1.025
 Raman2 Fr= 1--       0.536                  4.812                  1.735
 ROA2   Fr= 1--       0.253                  6.551                  4.671
 CID2   Fr= 1--       0.472                  1.361                  2.693
 Raman3 Fr= 1--       1.071                  9.623                  3.470
 ROA3   Fr= 1--      -1.607                 23.205                 19.974
 CID3   Fr= 1--      -1.500                  2.411                  5.757
 RC180  Fr= 1--       0.608                  0.701                 -0.644
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.15   0.10   0.05     0.09  -0.16  -0.03     0.11  -0.04  -0.00
     2   6     0.05   0.02   0.21    -0.06  -0.03   0.03    -0.01   0.25  -0.05
     3   6     0.03  -0.00   0.11    -0.10   0.11   0.04     0.03   0.00  -0.09
     4   8    -0.03  -0.02  -0.05     0.08   0.27  -0.06    -0.14  -0.15   0.08
     5   8    -0.05  -0.02  -0.08     0.24  -0.15   0.05     0.16  -0.09   0.02
     6   7    -0.11  -0.02  -0.08    -0.19  -0.09  -0.04    -0.20   0.26  -0.02
     7   8    -0.02   0.00  -0.07    -0.11   0.02   0.02     0.07  -0.15   0.02
     8   1     0.09  -0.10   0.22    -0.11  -0.08   0.02    -0.04   0.42  -0.05
     9   1     0.18   0.04  -0.16     0.07  -0.16  -0.05     0.26  -0.07   0.18
    10   1     0.40   0.20   0.08     0.13  -0.15  -0.03     0.02  -0.18  -0.03
    11   1    -0.03   0.01  -0.03     0.09   0.36   0.05    -0.12  -0.40  -0.06
    12   1    -0.19   0.11  -0.12    -0.14  -0.10  -0.02    -0.18   0.25  -0.00
    13   1    -0.05  -0.28  -0.19    -0.27  -0.36  -0.02    -0.23   0.10  -0.03
    14   1    -0.27  -0.50   0.16     0.41   0.25  -0.13     0.16   0.05   0.06
                     10                     11                     12
                      A                      A                      A
 Frequencies --    612.5585               735.1443               762.0469
 Red. masses --      4.4816                 3.7228                 1.2610
 Frc consts  --      0.9908                 1.1854                 0.4315
 IR Inten    --     23.0235                12.5882                75.9020
 RamAct Fr= 1--      2.1921                 2.3780                 2.7473
  Dep-P Fr= 1--      0.7416                 0.0552                 0.1809
  Dep-U Fr= 1--      0.8516                 0.1047                 0.3064
 Alpha2 Fr= 1--      0.0003                 0.0464                 0.0392
 Beta2  Fr= 1--      0.3111                 0.0415                 0.1403
 AlphaG Fr= 1--      0.0027                 0.0078                 0.0747
 Gamma2 Fr= 1--     -0.8899                -0.1045                -0.0397
 Delta2 Fr= 1--      0.0677                -0.1514                 0.3558
 Raman1 Fr= 1--       8.768                  9.512                 10.989
 ROA1   Fr= 1--     -83.267                -14.874                  7.580
 CID1   Fr= 1--      -9.496                 -1.564                  0.690
 Raman2 Fr= 1--       3.734                  0.498                  1.684
 ROA2   Fr= 1--     -21.901                 -1.297                 -3.798
 CID2   Fr= 1--      -5.866                 -2.604                 -2.256
 Raman3 Fr= 1--       7.467                  0.996                  3.367
 ROA3   Fr= 1--     -83.267                -14.874                  7.580
 CID3   Fr= 1--     -11.151                -14.934                  2.251
 RC180  Fr= 1--       0.703                 -0.791                 -0.387
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.15  -0.11  -0.09    -0.06  -0.02  -0.08     0.03   0.03   0.02
     2   6    -0.20  -0.07   0.13     0.07   0.04  -0.08     0.02   0.03  -0.04
     3   6     0.11  -0.07   0.16     0.16   0.14   0.30    -0.05  -0.05  -0.02
     4   8     0.12  -0.14  -0.08    -0.15   0.08  -0.06     0.02  -0.04  -0.05
     5   8     0.08  -0.03   0.00    -0.01   0.01  -0.00     0.01  -0.00  -0.02
     6   7    -0.06   0.14  -0.00     0.02  -0.03   0.01    -0.00   0.01   0.00
     7   8     0.07   0.21  -0.09     0.07  -0.13  -0.09    -0.04   0.02   0.04
     8   1    -0.42  -0.17   0.09    -0.22  -0.23  -0.13     0.05   0.04  -0.03
     9   1    -0.23  -0.08  -0.09     0.06   0.02   0.30     0.08   0.02   0.10
    10   1    -0.10  -0.12  -0.08    -0.38  -0.25  -0.13    -0.00  -0.04   0.01
    11   1     0.16  -0.10   0.20    -0.03  -0.20   0.44     0.16   0.12   0.95
    12   1    -0.10   0.46   0.00    -0.00  -0.27  -0.03     0.01  -0.06   0.00
    13   1     0.04   0.20  -0.08    -0.03  -0.08   0.05    -0.03   0.01   0.02
    14   1    -0.01   0.19   0.17    -0.08   0.08   0.11    -0.02  -0.08   0.01
                     13                     14                     15
                      A                      A                      A
 Frequencies --    813.5457               898.5335               991.0884
 Red. masses --      2.7960                 1.5223                 2.1300
 Frc consts  --      1.0903                 0.7241                 1.2327
 IR Inten    --     12.6564               148.5052                 7.5063
 RamAct Fr= 1--      4.8523                 1.0921                 6.2573
  Dep-P Fr= 1--      0.0625                 0.1284                 0.3136
  Dep-U Fr= 1--      0.1177                 0.2276                 0.4774
 Alpha2 Fr= 1--      0.0930                 0.0178                 0.0616
 Beta2  Fr= 1--      0.0952                 0.0414                 0.4979
 AlphaG Fr= 1--     -0.0810                -0.0165                -0.0460
 Gamma2 Fr= 1--      0.0118                -0.0227                -0.8181
 Delta2 Fr= 1--      0.1460                 0.0853                -0.1438
 Raman1 Fr= 1--      19.409                  4.369                 25.029
 ROA1   Fr= 1--       5.807                  0.548                -83.137
 CID1   Fr= 1--       0.299                  0.125                 -3.322
 Raman2 Fr= 1--       1.142                  0.497                  5.975
 ROA2   Fr= 1--      -0.884                 -1.228                -18.484
 CID2   Fr= 1--      -0.774                 -2.470                 -3.093
 Raman3 Fr= 1--       2.285                  0.994                 11.950
 ROA3   Fr= 1--       5.807                  0.548                -83.137
 CID3   Fr= 1--       2.542                  0.551                 -6.957
 RC180  Fr= 1--      -0.765                 -0.545                 -0.045
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.08   0.06  -0.00     0.06   0.05   0.03    -0.01   0.07   0.17
     2   6     0.07   0.08  -0.14    -0.07   0.03  -0.03    -0.10  -0.12  -0.13
     3   6    -0.06  -0.10   0.19     0.01   0.01   0.01     0.04   0.00   0.05
     4   8     0.12  -0.09  -0.02    -0.01   0.01  -0.00    -0.03   0.02  -0.00
     5   8    -0.01  -0.01   0.03     0.01  -0.01   0.00     0.05  -0.04  -0.03
     6   7    -0.01   0.04   0.00    -0.05  -0.16  -0.02    -0.03   0.09  -0.00
     7   8    -0.15   0.06  -0.02     0.02   0.00  -0.01     0.03  -0.00  -0.03
     8   1    -0.13  -0.04  -0.17    -0.12   0.06  -0.04     0.13  -0.34  -0.07
     9   1     0.31   0.05   0.38     0.13   0.04   0.15    -0.13   0.03  -0.21
    10   1    -0.25  -0.18  -0.06    -0.02  -0.06   0.02     0.20   0.32   0.21
    11   1    -0.01   0.17  -0.59    -0.01  -0.00   0.01    -0.02  -0.02  -0.03
    12   1     0.01  -0.25  -0.01     0.28   0.53   0.19     0.08  -0.34   0.02
    13   1    -0.09   0.04   0.08     0.17   0.67  -0.04    -0.23   0.32   0.23
    14   1     0.07  -0.06  -0.11     0.05  -0.09  -0.07     0.15  -0.34  -0.22
                     16                     17                     18
                      A                      A                      A
 Frequencies --   1028.3208              1056.6756              1155.0227
 Red. masses --      4.3433                 2.0606                 1.4496
 Frc consts  --      2.7060                 1.3556                 1.1394
 IR Inten    --    105.1666                 8.3834                 4.1778
 RamAct Fr= 1--      1.8299                 0.7843                 0.2328
  Dep-P Fr= 1--      0.4432                 0.7435                 0.4535
  Dep-U Fr= 1--      0.6142                 0.8529                 0.6240
 Alpha2 Fr= 1--      0.0115                 0.0001                 0.0014
 Beta2  Fr= 1--      0.1873                 0.1115                 0.0242
 AlphaG Fr= 1--     -0.0070                 0.0005                -0.0011
 Gamma2 Fr= 1--     -0.2366                -0.5587                 0.0390
 Delta2 Fr= 1--     -0.0143                -0.1777                -0.0491
 Raman1 Fr= 1--       7.320                  3.137                  0.931
 ROA1   Fr= 1--     -23.167                -59.320                  2.169
 CID1   Fr= 1--      -3.165                -18.909                  2.329
 Raman2 Fr= 1--       2.248                  1.338                  0.291
 ROA2   Fr= 1--      -5.564                -11.987                  1.328
 CID2   Fr= 1--      -2.475                 -8.960                  4.571
 Raman3 Fr= 1--       4.496                  2.676                  0.581
 ROA3   Fr= 1--     -23.167                -59.320                  2.169
 CID3   Fr= 1--      -5.153                -22.169                  3.733
 RC180  Fr= 1--       0.228                  0.706                  0.248
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.31  -0.20  -0.06     0.01   0.20  -0.02     0.01   0.04  -0.07
     2   6    -0.09  -0.16  -0.04    -0.06  -0.09   0.07     0.10  -0.09   0.03
     3   6     0.01   0.02  -0.06     0.00  -0.06  -0.09    -0.01  -0.04  -0.02
     4   8    -0.01   0.02   0.00    -0.04   0.05   0.02    -0.01   0.03   0.00
     5   8    -0.15   0.21   0.11     0.04  -0.08  -0.01    -0.02  -0.03  -0.01
     6   7    -0.04   0.10   0.01     0.04   0.03   0.01    -0.08   0.05   0.00
     7   8     0.05   0.00  -0.00     0.05   0.00   0.01     0.00   0.00   0.00
     8   1    -0.50  -0.36  -0.12    -0.44  -0.15  -0.01     0.44  -0.36   0.10
     9   1     0.22  -0.08   0.17     0.13   0.26   0.49    -0.03   0.12   0.17
    10   1     0.13  -0.28  -0.07    -0.37  -0.25  -0.10     0.14  -0.32  -0.08
    11   1     0.00  -0.01   0.12    -0.04   0.09  -0.03    -0.01   0.02  -0.02
    12   1    -0.09  -0.02  -0.02    -0.14   0.03  -0.08     0.11  -0.03   0.09
    13   1    -0.12   0.03   0.06     0.03  -0.29  -0.05    -0.11   0.42   0.11
    14   1     0.01  -0.27  -0.20     0.10  -0.13  -0.09    -0.16   0.39   0.26
                     19                     20                     21
                      A                      A                      A
 Frequencies --   1178.5771              1215.5463              1237.8635
 Red. masses --      1.9319                 2.5279                 1.1317
 Frc consts  --      1.5811                 2.2006                 1.0217
 IR Inten    --     53.0482                46.6451                 2.3093
 RamAct Fr= 1--      0.9178                 6.6190                 2.4790
  Dep-P Fr= 1--      0.6592                 0.3988                 0.6413
  Dep-U Fr= 1--      0.7946                 0.5702                 0.7814
 Alpha2 Fr= 1--      0.0015                 0.0492                 0.0049
 Beta2  Fr= 1--      0.1216                 0.6291                 0.3229
 AlphaG Fr= 1--      0.0123                 0.0549                -0.0069
 Gamma2 Fr= 1--      0.3951                 0.1942                 0.1125
 Delta2 Fr= 1--     -0.3240                 0.7485                 0.3328
 Raman1 Fr= 1--       3.671                 26.476                  9.916
 ROA1   Fr= 1--      27.559                 42.599                 21.453
 CID1   Fr= 1--       7.507                  1.609                  2.163
 Raman2 Fr= 1--       1.459                  7.549                  3.874
 ROA2   Fr= 1--      12.074                 -1.326                  0.038
 CID2   Fr= 1--       8.277                 -0.176                  0.010
 Raman3 Fr= 1--       2.917                 15.098                  7.749
 ROA3   Fr= 1--      27.559                 42.599                 21.453
 CID3   Fr= 1--       9.447                  2.822                  2.769
 RC180  Fr= 1--       0.589                  0.140                  0.563
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.03  -0.03  -0.01    -0.02   0.03  -0.03    -0.03  -0.02   0.04
     2   6     0.16  -0.11  -0.06     0.11  -0.05   0.04     0.04   0.00   0.03
     3   6     0.01  -0.11   0.04    -0.05   0.27  -0.06    -0.01  -0.02  -0.04
     4   8    -0.04   0.06  -0.00     0.09  -0.11  -0.01    -0.00   0.01   0.00
     5   8     0.01   0.03   0.01     0.01  -0.02   0.01     0.01   0.02  -0.04
     6   7    -0.08   0.05   0.06    -0.05   0.01   0.03    -0.01   0.00  -0.00
     7   8     0.01   0.00  -0.01    -0.06  -0.02   0.03     0.01   0.00   0.01
     8   1     0.13   0.31  -0.08    -0.04  -0.45   0.02    -0.19  -0.34  -0.00
     9   1    -0.12  -0.03  -0.13    -0.29   0.16   0.01     0.61  -0.37  -0.08
    10   1    -0.34   0.21  -0.04    -0.42   0.08  -0.08    -0.35   0.37   0.04
    11   1    -0.06   0.21   0.02     0.12  -0.35   0.02     0.00  -0.01  -0.00
    12   1    -0.13   0.57   0.07     0.00   0.16   0.07     0.03  -0.01   0.02
    13   1     0.12  -0.06  -0.16     0.03   0.06  -0.03    -0.02   0.08   0.02
    14   1     0.13  -0.33  -0.23     0.13  -0.36  -0.22    -0.08   0.19   0.11
                     22                     23                     24
                      A                      A                      A
 Frequencies --   1283.5480              1337.9390              1396.0612
 Red. masses --      1.6478                 1.3218                 1.2687
 Frc consts  --      1.5995                 1.3941                 1.4569
 IR Inten    --     31.7659                 3.2232                29.9582
 RamAct Fr= 1--      1.4878                 6.6959                 1.7133
  Dep-P Fr= 1--      0.1861                 0.6825                 0.5587
  Dep-U Fr= 1--      0.3139                 0.8113                 0.7169
 Alpha2 Fr= 1--      0.0210                 0.0080                 0.0062
 Beta2  Fr= 1--      0.0778                 0.9054                 0.2047
 AlphaG Fr= 1--      0.0026                 0.0028                -0.0090
 Gamma2 Fr= 1--     -0.1151                 0.0281                -0.1348
 Delta2 Fr= 1--     -0.0582                 0.2734                -0.4199
 Raman1 Fr= 1--       5.951                 26.784                  6.853
 ROA1   Fr= 1--     -12.914                 11.447                -26.374
 CID1   Fr= 1--      -2.170                  0.427                 -3.849
 Raman2 Fr= 1--       0.934                 10.865                  2.456
 ROA2   Fr= 1--      -2.297                 -1.512                  0.125
 CID2   Fr= 1--      -2.459                 -0.139                  0.051
 Raman3 Fr= 1--       1.868                 21.729                  4.913
 ROA3   Fr= 1--     -12.914                 11.447                -26.374
 CID3   Fr= 1--      -6.914                  0.527                 -5.369
 RC180  Fr= 1--      -0.372                  0.623                  0.434
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.04   0.05   0.09     0.02   0.02  -0.05     0.05  -0.01   0.02
     2   6    -0.00  -0.12  -0.11    -0.13  -0.07   0.01     0.04  -0.07   0.07
     3   6    -0.00   0.09   0.02     0.01   0.04   0.03     0.01  -0.01   0.00
     4   8     0.03  -0.02  -0.01     0.01  -0.00  -0.01     0.01   0.03  -0.00
     5   8    -0.02  -0.03  -0.04     0.00   0.02   0.01    -0.01  -0.01  -0.02
     6   7    -0.00   0.01   0.05     0.02   0.00   0.01    -0.00   0.01  -0.07
     7   8    -0.03  -0.01   0.00    -0.02  -0.00  -0.00    -0.03   0.00   0.01
     8   1    -0.19   0.24  -0.17     0.72   0.29   0.17    -0.27   0.59  -0.01
     9   1     0.12  -0.01   0.02     0.40  -0.14   0.08    -0.18   0.09  -0.01
    10   1     0.28  -0.01   0.12    -0.30   0.00  -0.09    -0.31   0.16  -0.01
    11   1     0.06  -0.24  -0.02     0.05  -0.20   0.00     0.07  -0.32   0.02
    12   1    -0.18   0.37  -0.01    -0.06   0.02  -0.03     0.12  -0.32  -0.03
    13   1     0.12  -0.27  -0.13    -0.02  -0.07   0.02    -0.17   0.31   0.15
    14   1    -0.22   0.47   0.33     0.04  -0.09  -0.06    -0.06   0.10   0.08
                     25                     26                     27
                      A                      A                      A
 Frequencies --   1426.5506              1439.6075              1522.2237
 Red. masses --      1.3598                 1.5048                 1.0836
 Frc consts  --      1.6304                 1.8375                 1.4793
 IR Inten    --    260.8110                 6.9666                 2.6525
 RamAct Fr= 1--      2.1498                 2.2165                 4.5523
  Dep-P Fr= 1--      0.0725                 0.6203                 0.7455
  Dep-U Fr= 1--      0.1352                 0.7657                 0.8542
 Alpha2 Fr= 1--      0.0402                 0.0053                 0.0004
 Beta2  Fr= 1--      0.0484                 0.2829                 0.6481
 AlphaG Fr= 1--     -0.0038                 0.0034                 0.0031
 Gamma2 Fr= 1--      0.2684                 0.1799                -0.1214
 Delta2 Fr= 1--      0.0652                -0.4423                -0.1092
 Raman1 Fr= 1--       8.599                  8.866                 18.209
 ROA1   Fr= 1--      27.857                  3.121                -15.151
 CID1   Fr= 1--       3.240                  0.352                 -0.832
 Raman2 Fr= 1--       0.581                  3.394                  7.777
 ROA2   Fr= 1--       5.920                  7.856                 -2.040
 CID2   Fr= 1--      10.188                  2.315                 -0.262
 Raman3 Fr= 1--       1.162                  6.789                 15.554
 ROA3   Fr= 1--      27.857                  3.121                -15.151
 CID3   Fr= 1--      23.968                  0.460                 -0.974
 RC180  Fr= 1--      -0.730                  0.531                  0.708
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.04  -0.00   0.02    -0.14   0.04  -0.04    -0.02  -0.05  -0.06
     2   6    -0.01  -0.05   0.02     0.07  -0.08   0.03    -0.01  -0.01  -0.00
     3   6    -0.02   0.10   0.01    -0.01   0.06  -0.00    -0.01   0.01   0.00
     4   8    -0.02  -0.09   0.01     0.00  -0.03   0.00     0.00  -0.00   0.00
     5   8    -0.00  -0.01  -0.02     0.01   0.03   0.04     0.00  -0.01  -0.01
     6   7     0.00   0.00  -0.01    -0.01   0.01  -0.03    -0.00   0.00   0.00
     7   8     0.05  -0.02  -0.01    -0.00  -0.01   0.00     0.01  -0.00  -0.00
     8   1     0.02   0.19   0.02    -0.23   0.33  -0.04     0.04   0.01   0.01
     9   1    -0.05   0.01  -0.06     0.47  -0.24   0.07    -0.03   0.16   0.69
    10   1    -0.21   0.04  -0.01     0.53  -0.26   0.02     0.24   0.65   0.05
    11   1    -0.19   0.89  -0.01    -0.01   0.09  -0.00    -0.01   0.05  -0.00
    12   1     0.01  -0.07  -0.01     0.07  -0.14   0.00     0.00   0.01   0.00
    13   1    -0.05   0.06   0.04    -0.05   0.16   0.05     0.00  -0.00  -0.00
    14   1    -0.05   0.18   0.09     0.12  -0.25  -0.17     0.00   0.01  -0.00
                     28                     29                     30
                      A                      A                      A
 Frequencies --   1681.7202              1830.5424              3013.8551
 Red. masses --      1.0843                 9.2152                 1.0662
 Frc consts  --      1.8068                18.1935                 5.7060
 IR Inten    --     23.5558               315.4206                22.1728
 RamAct Fr= 1--      2.1102                16.8376               147.9012
  Dep-P Fr= 1--      0.5622                 0.2766                 0.0973
  Dep-U Fr= 1--      0.7198                 0.4333                 0.1773
 Alpha2 Fr= 1--      0.0075                 0.1850                 2.6068
 Beta2  Fr= 1--      0.2531                 1.2161                 4.3710
 AlphaG Fr= 1--     -0.0023                -0.1406                 0.2539
 Gamma2 Fr= 1--     -0.1555                -0.3698                -2.3322
 Delta2 Fr= 1--      0.0618                -0.1317                -2.7825
 Raman1 Fr= 1--       8.441                 67.350                591.605
 ROA1   Fr= 1--     -12.945                -39.712               -312.928
 CID1   Fr= 1--      -1.534                 -0.590                 -0.529
 Raman2 Fr= 1--       3.038                 14.593                 52.452
 ROA2   Fr= 1--      -4.225                 -7.821                -33.712
 CID2   Fr= 1--      -1.391                 -0.536                 -0.643
 Raman3 Fr= 1--       6.076                 29.186                104.905
 ROA3   Fr= 1--     -12.945                -39.712               -312.928
 CID3   Fr= 1--      -2.131                 -1.361                 -2.983
 RC180  Fr= 1--       0.440                 -0.133                 -0.645
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01   0.00   0.00    -0.01  -0.01  -0.00    -0.00  -0.01  -0.07
     2   6    -0.02  -0.02   0.00    -0.03  -0.01   0.01    -0.00   0.00   0.03
     3   6    -0.00   0.00   0.00     0.67   0.01  -0.18     0.00   0.00   0.00
     4   8    -0.00   0.00  -0.00    -0.05  -0.03   0.01     0.00  -0.00  -0.00
     5   8    -0.00  -0.00  -0.00     0.00   0.00   0.00     0.00  -0.00   0.00
     6   7    -0.06   0.04   0.01    -0.01   0.01   0.00    -0.00   0.00  -0.00
     7   8     0.00   0.00  -0.00    -0.42  -0.01   0.11    -0.00  -0.00   0.00
     8   1    -0.00   0.04   0.01    -0.04  -0.09  -0.00     0.07  -0.01  -0.31
     9   1     0.01   0.00   0.00    -0.00  -0.02   0.02     0.13   0.27  -0.09
    10   1    -0.02   0.00   0.00     0.03   0.03   0.00    -0.12  -0.08   0.88
    11   1     0.00  -0.01   0.00    -0.09   0.54  -0.00    -0.01   0.00   0.00
    12   1     0.57  -0.31   0.30     0.04   0.03   0.03    -0.00  -0.00   0.00
    13   1     0.44  -0.17  -0.50     0.03   0.03  -0.03     0.00   0.00   0.00
    14   1    -0.01   0.01   0.01     0.01   0.03   0.01     0.00  -0.01  -0.00
                     31                     32                     33
                      A                      A                      A
 Frequencies --   3036.4771              3086.1292              3493.2685
 Red. masses --      1.0800                 1.1019                 1.0520
 Frc consts  --      5.8668                 6.1836                 7.5635
 IR Inten    --     22.2558                23.0926                 5.6710
 RamAct Fr= 1--     33.1641                76.2619                81.8858
  Dep-P Fr= 1--      0.3864                 0.3624                 0.0651
  Dep-U Fr= 1--      0.5574                 0.5320                 0.1222
 Alpha2 Fr= 1--      0.2577                 0.6429                 1.5602
 Beta2  Fr= 1--      3.0812                 6.7619                 1.6680
 AlphaG Fr= 1--      0.0550                 0.2153                -0.0667
 Gamma2 Fr= 1--     -0.0667                 3.2717                -0.5475
 Delta2 Fr= 1--     -2.0292                 3.5376                -0.7603
 Raman1 Fr= 1--     132.656                305.048                327.543
 ROA1   Fr= 1--     -71.337                427.284                -76.892
 CID1   Fr= 1--      -0.538                  1.401                 -0.235
 Raman2 Fr= 1--      36.974                 81.142                 20.016
 ROA2   Fr= 1--      14.633                 50.220                 -7.059
 CID2   Fr= 1--       0.396                  0.619                 -0.353
 Raman3 Fr= 1--      73.948                162.285                 40.032
 ROA3   Fr= 1--     -71.337                427.284                -76.892
 CID3   Fr= 1--      -0.965                  2.633                 -1.921
 RC180  Fr= 1--       0.115                  0.064                 -0.756
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01  -0.01  -0.02    -0.04  -0.07   0.05    -0.00  -0.00  -0.00
     2   6     0.02  -0.00  -0.08    -0.00  -0.00   0.01     0.00   0.00  -0.00
     3   6     0.00   0.00  -0.00     0.00   0.00  -0.00     0.00   0.00   0.00
     4   8     0.00   0.00   0.00     0.00   0.00  -0.00     0.00   0.00  -0.00
     5   8     0.00  -0.00   0.00     0.00  -0.00  -0.00     0.00   0.00   0.00
     6   7    -0.00  -0.00   0.00     0.00   0.00  -0.00     0.05  -0.00  -0.03
     7   8    -0.00   0.00   0.00    -0.00   0.00   0.00    -0.00   0.00  -0.00
     8   1    -0.18   0.02   0.92     0.02  -0.00  -0.12    -0.00   0.00   0.01
     9   1     0.10   0.20  -0.06     0.40   0.81  -0.21     0.00   0.00  -0.00
    10   1    -0.03  -0.03   0.26     0.03   0.02  -0.35     0.00  -0.00   0.00
    11   1    -0.00   0.00  -0.00    -0.00   0.00   0.00    -0.02  -0.00   0.00
    12   1     0.01   0.01  -0.02     0.00  -0.00   0.00    -0.39  -0.06   0.76
    13   1    -0.00  -0.00  -0.00     0.00   0.00   0.00    -0.34   0.08  -0.38
    14   1    -0.00  -0.00  -0.00     0.00  -0.00   0.00    -0.00  -0.00  -0.00
                     34                     35                     36
                      A                      A                      A
 Frequencies --   3516.6006              3562.2513              3820.1123
 Red. masses --      1.0670                 1.0892                 1.0667
 Frc consts  --      7.7740                 8.1431                 9.1715
 IR Inten    --    357.2883                 8.5247                56.3317
 RamAct Fr= 1--     58.1076                48.5337               105.9547
  Dep-P Fr= 1--      0.1456                 0.5409                 0.2183
  Dep-U Fr= 1--      0.2542                 0.7021                 0.3583
 Alpha2 Fr= 1--      0.9084                 0.1951                 1.3702
 Beta2  Fr= 1--      2.4616                 5.6792                 6.3279
 AlphaG Fr= 1--      0.0481                 0.3083                -0.1227
 Gamma2 Fr= 1--      1.5959                -1.3412                 0.5719
 Delta2 Fr= 1--     -0.5995                 0.0816                 1.4061
 Raman1 Fr= 1--     232.431                194.135                423.819
 ROA1   Fr= 1--     134.019               -126.148                 99.893
 CID1   Fr= 1--       0.577                 -0.650                  0.236
 Raman2 Fr= 1--      29.539                 68.150                 75.935
 ROA2   Fr= 1--      43.097                -32.843                  2.476
 CID2   Fr= 1--       1.459                 -0.482                  0.033
 Raman3 Fr= 1--      59.078                136.301                151.871
 ROA3   Fr= 1--     134.019               -126.148                 99.893
 CID3   Fr= 1--       2.269                 -0.926                  0.658
 RC180  Fr= 1--      -0.492                  0.404                 -0.283
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00  -0.00  -0.00     0.00   0.00   0.00    -0.00  -0.00  -0.00
     2   6     0.00   0.00   0.00    -0.00  -0.00  -0.00     0.00   0.00   0.00
     3   6    -0.00   0.00   0.00     0.00   0.00   0.00    -0.00  -0.00   0.00
     4   8    -0.06  -0.01   0.01     0.00   0.00  -0.00     0.00   0.00  -0.00
     5   8    -0.00   0.00  -0.00     0.00  -0.00   0.00    -0.05   0.01  -0.04
     6   7     0.00  -0.00  -0.00    -0.02   0.01  -0.07     0.00  -0.00  -0.00
     7   8     0.00  -0.00  -0.00    -0.00   0.00  -0.00     0.00   0.00  -0.00
     8   1     0.00  -0.00   0.00    -0.00   0.00   0.01     0.00   0.00   0.00
     9   1    -0.00   0.01   0.00     0.00  -0.00  -0.00     0.00  -0.00  -0.00
    10   1    -0.00   0.00   0.01     0.00  -0.00   0.00     0.00  -0.00   0.00
    11   1     0.97   0.16  -0.16    -0.02  -0.00   0.00    -0.02  -0.00   0.00
    12   1    -0.01  -0.00   0.02    -0.26  -0.05   0.44    -0.00   0.00   0.00
    13   1     0.00   0.00   0.00     0.60  -0.12   0.60     0.00  -0.00   0.00
    14   1     0.02   0.00   0.01    -0.00   0.00  -0.00     0.81  -0.10   0.57

 -------------------
 - Thermochemistry -
 -------------------
 Temperature   298.150 Kelvin.  Pressure   1.00000 Atm.
 Atom     1 has atomic number  6 and mass  12.00000
 Atom     2 has atomic number  6 and mass  12.00000
 Atom     3 has atomic number  6 and mass  12.00000
 Atom     4 has atomic number  8 and mass  15.99491
 Atom     5 has atomic number  8 and mass  15.99491
 Atom     6 has atomic number  7 and mass  14.00307
 Atom     7 has atomic number  8 and mass  15.99491
 Atom     8 has atomic number  1 and mass   1.00783
 Atom     9 has atomic number  1 and mass   1.00783
 Atom    10 has atomic number  1 and mass   1.00783
 Atom    11 has atomic number  1 and mass   1.00783
 Atom    12 has atomic number  1 and mass   1.00783
 Atom    13 has atomic number  1 and mass   1.00783
 Atom    14 has atomic number  1 and mass   1.00783
 Molecular mass:   105.04259 amu.
 Principal axes and moments of inertia in atomic units:
                           1         2         3
     Eigenvalues --   527.21772 721.620721173.27663
           X            0.99727  -0.07214   0.01583
           Y            0.07211   0.99739   0.00201
           Z           -0.01594  -0.00087   0.99987
 This molecule is an asymmetric top.
 Rotational symmetry number  1.
 Warning -- assumption of classical behavior for rotation
           may cause significant error
 Rotational temperatures (Kelvin)      0.16428     0.12003     0.07382
 Rotational constants (GHZ):           3.42314     2.50096     1.53821
 Zero-point vibrational energy     296660.6 (Joules/Mol)
                                   70.90358 (Kcal/Mol)
 Warning -- explicit consideration of  10 degrees of freedom as
           vibrations may cause significant error
 Vibrational temperatures:     69.01   139.32   218.01   379.35   420.69
          (Kelvin)            449.56   500.01   600.85   771.18   881.34
                             1057.71  1096.42  1170.51  1292.79  1425.96
                             1479.52  1520.32  1661.82  1695.71  1748.90
                             1781.01  1846.74  1925.00  2008.62  2052.49
                             2071.27  2190.14  2419.62  2633.74  4336.27
                             4368.81  4440.25  5026.03  5059.60  5125.29
                             5496.29
 
 Zero-point correction=                           0.112992 (Hartree/Particle)
 Thermal correction to Energy=                    0.120893
 Thermal correction to Enthalpy=                  0.121838
 Thermal correction to Gibbs Free Energy=         0.080291
 Sum of electronic and zero-point Energies=           -399.037696
 Sum of electronic and thermal Energies=              -399.029794
 Sum of electronic and thermal Enthalpies=            -399.028850
 Sum of electronic and thermal Free Energies=         -399.070397
 
                     E (Thermal)             CV                S
                      KCal/Mol        Cal/Mol-Kelvin    Cal/Mol-Kelvin
 Total                   75.862             27.267             87.443
 Electronic               0.000              0.000              0.000
 Translational            0.889              2.981             39.865
 Rotational               0.889              2.981             27.592
 Vibrational             74.084             21.306             19.986
 Vibration     1          0.595              1.978              4.899
 Vibration     2          0.603              1.951              3.517
 Vibration     3          0.619              1.901              2.653
 Vibration     4          0.670              1.740              1.637
 Vibration     5          0.688              1.688              1.460
 Vibration     6          0.701              1.650              1.349
 Vibration     7          0.725              1.580              1.177
 Vibration     8          0.781              1.432              0.900
 Vibration     9          0.891              1.170              0.574
 Vibration    10          0.972              1.005              0.429
                       Q            Log10(Q)             Ln(Q)
 Total Bot       0.117181D-36        -36.931141        -85.037096
 Total V=0       0.110038D+16         15.041545         34.634436
 Vib (Bot)       0.115787D-49        -49.936339       -114.982669
 Vib (Bot)    1  0.431053D+01          0.634531          1.461061
 Vib (Bot)    2  0.212068D+01          0.326474          0.751735
 Vib (Bot)    3  0.133763D+01          0.126335          0.290896
 Vib (Bot)    4  0.735346D+00         -0.133508         -0.307414
 Vib (Bot)    5  0.653175D+00         -0.184970         -0.425910
 Vib (Bot)    6  0.604309D+00         -0.218741         -0.503669
 Vib (Bot)    7  0.531747D+00         -0.274295         -0.631588
 Vib (Bot)    8  0.421229D+00         -0.375482         -0.864579
 Vib (Bot)    9  0.296705D+00         -0.527676         -1.215018
 Vib (Bot)   10  0.240610D+00         -0.618686         -1.424578
 Vib (V=0)       0.108729D+03          2.036347          4.688863
 Vib (V=0)    1  0.483943D+01          0.684794          1.576797
 Vib (V=0)    2  0.267882D+01          0.427944          0.985378
 Vib (V=0)    3  0.192802D+01          0.285112          0.656494
 Vib (V=0)    4  0.138923D+01          0.142775          0.328751
 Vib (V=0)    5  0.132258D+01          0.121422          0.279584
 Vib (V=0)    6  0.128434D+01          0.108680          0.250245
 Vib (V=0)    7  0.122990D+01          0.089870          0.206933
 Vib (V=0)    8  0.115378D+01          0.062125          0.143047
 Vib (V=0)    9  0.108141D+01          0.033989          0.078263
 Vib (V=0)   10  0.105488D+01          0.023204          0.053428
 Electronic      0.100000D+01          0.000000          0.000000
 Translational   0.423157D+08          7.626502         17.560670
 Rotational      0.239164D+06          5.378695         12.384904
 
                                                          ROA calculations.
                                                             IR Spectrum
 
     3        333             333                                       1    1    1 111 1 11111  11                                  
     8        554             000                                       8    6    5 443 3 22211  00 9  8 8 77   6  5   4 3322  1     
     2        619             831                                       3    8    2 429 3 83175  52 9  9 1 63   1  3   1 4196  5 9 4 
     0        273             664                                       1    2    2 076 8 48695  78 1  9 4 25   3  6   8 8224  2 7 8 
 
     X        XXX             XXX                                       X    X    X XXX X XXXXX  XX X  X X XX   X  X   X XXXX  X X X 
     X         X                                                        X            XX   X XX    X    X   X              XX       X 
     X         X                                                        X            X      XX    X    X   X               X         
               X                                                        X            X            X    X   X               X         
               X                                                        X            X            X    X                   X         
               X                                                        X            X            X    X                             
               X                                                        X            X                 X                             
               X                                                        X            X                 X                             
               X                                                        X            X                                               
               X                                                        X            X                                               
               X                                                        X            X                                               
               X                                                        X            X                                               
               X                                                        X            X                                               
               X                                                        X            X                                               
               X                                                        X            X                                               
               X                                                        X                                                            
               X                                                        X                                                            
               X                                                        X                                                            
               X                                                                                                                     
               X                                                                                                                     
 
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000015251    0.000001104    0.000009506
      2        6          -0.000001430    0.000022009   -0.000005280
      3        6           0.000028584   -0.000015838    0.000000386
      4        8          -0.000005131    0.000007491    0.000005994
      5        8           0.000017740   -0.000016905   -0.000010023
      6        7          -0.000011560   -0.000009771   -0.000002763
      7        8          -0.000008676    0.000004067   -0.000000953
      8        1           0.000009765   -0.000007526    0.000002065
      9        1          -0.000000072   -0.000002701   -0.000001350
     10        1           0.000002505   -0.000000890   -0.000001754
     11        1          -0.000011826    0.000012013   -0.000001744
     12        1          -0.000002259    0.000003945    0.000002929
     13        1          -0.000002064    0.000004448   -0.000000436
     14        1          -0.000000325   -0.000001446    0.000003424
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000028584 RMS     0.000009239
 End of FrcOut F.D. properties on file   721 Mask=       B NFrqRd=     1 NDeriv=     1 ND12= 1 LenFil=      39:
 Frequencies=    0.088559
 Property number 1 -- Alpha(-w,w) frequency  1    0.088559:
                 1             2             3 
      1   0.674447D+02 -0.213840D+01 -0.103390D+01
      2  -0.213840D+01  0.611054D+02  0.586327D+00
      3  -0.103390D+01  0.586327D+00  0.478675D+02
 Property number 2 -- FD Optical Rotation Tensor frequency  1    0.088559:
                 1             2             3 
      1  -0.348961D+01 -0.164723D+01 -0.161803D+02
      2   0.484254D+01  0.124286D+01  0.317672D+01
      3   0.965804D+01 -0.585454D+00  0.159534D+01
 Property number 4 -- D-Q polarizability frequency  1    0.088559:
                 1             2             3 
      1   0.697207D+00 -0.202959D+02  0.911805D+01
      2   0.151588D+01  0.328297D+02 -0.810306D+01
      3  -0.221309D+01 -0.125338D+02 -0.101499D+01
      4   0.145422D+02  0.202831D+01  0.722402D+01
      5   0.122913D+02  0.364904D+01  0.633691D+01
      6   0.673345D+01 -0.166393D+01  0.287558D+02
 End of FrcOut F.D. properties on file   722 Mask=       B NFrqRd=     1 NDeriv=    42 ND12= 1 LenFil=    1515:
 Frequencies=    0.088559
 Property number 1 -- Alpha(-w,w) derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1   0.268825D+01  0.101972D+01  0.170224D+01  0.678415D+00 -0.455075D+01
      2   0.101972D+01 -0.282574D+01  0.244799D+00 -0.455075D+01 -0.316644D+01
      3   0.170224D+01  0.244799D+00  0.141370D+01 -0.888879D-01  0.112642D+01
                 6             7             8             9            10 
      1  -0.888879D-01  0.256961D+01 -0.554724D-01  0.933556D+00 -0.431805D+01
      2   0.112642D+01 -0.554724D-01  0.187618D+01 -0.249074D+00  0.878737D-01
      3   0.634777D-01  0.933556D+00 -0.249074D+00 -0.649921D+01 -0.949644D+00
                11            12            13            14            15 
      1   0.878737D-01 -0.949644D+00 -0.151652D+01  0.305767D+01  0.285901D+00
      2   0.284791D+01  0.569505D-01  0.305767D+01  0.363922D+01 -0.153540D+00
      3   0.569505D-01 -0.176557D+01  0.285901D+00 -0.153540D+00  0.503049D+00
                16            17            18            19            20 
      1  -0.134515D+01  0.789065D-01 -0.190893D+01  0.782952D+01  0.218481D+00
      2   0.789065D-01 -0.907442D+00 -0.407912D-01  0.218481D+00 -0.131719D+01
      3  -0.190893D+01 -0.407912D-01  0.627558D+01 -0.137288D+01 -0.421917D+00
                21            22            23            24            25 
      1  -0.137288D+01  0.504338D+00 -0.279933D+01 -0.340174D+00 -0.190944D+01
      2  -0.421917D+00 -0.279933D+01 -0.175209D+01  0.298989D+00 -0.357955D+00
      3   0.965742D+00 -0.340174D+00  0.298989D+00 -0.364621D+00  0.868742D+00
                26            27            28            29            30 
      1  -0.357955D+00  0.868742D+00 -0.428935D+01 -0.278305D+01  0.305496D+00
      2   0.317792D+00 -0.439589D+00 -0.278305D+01 -0.297347D+00 -0.110263D+00
      3  -0.439589D+00 -0.121947D+01  0.305496D+00 -0.110263D+00  0.144370D+00
                31            32            33            34            35 
      1  -0.157058D+01  0.172490D+01 -0.811748D-01  0.827456D+00  0.180133D-01
      2   0.172490D+01 -0.819187D+01 -0.517578D+00  0.180133D-01  0.200743D+00
      3  -0.811748D-01 -0.517578D+00 -0.120780D+01  0.528674D+00 -0.181769D+01
                36            37            38            39            40 
      1   0.528674D+00 -0.197441D+01 -0.113599D+01 -0.274242D+01 -0.185005D+01
      2  -0.181769D+01 -0.113599D+01  0.218405D+00  0.401056D+00  0.209634D+01
      3  -0.280319D+00 -0.274242D+01  0.401056D+00 -0.828698D+00  0.376909D+00
                41            42            43            44            45 
      1   0.209634D+01  0.376909D+00 -0.515400D+01  0.126157D+01 -0.306386D+00
      2  -0.244053D+01 -0.898632D+00  0.126157D+01 -0.159054D+01 -0.633164D+00
      3  -0.898632D+00 -0.103031D+00 -0.306386D+00 -0.633164D+00 -0.165428D+01
                46            47            48            49            50 
      1   0.328901D+01 -0.520188D+00  0.946508D+00  0.521754D+00 -0.174122D+01
      2  -0.520188D+00  0.795063D-01 -0.229776D+00 -0.174122D+01  0.483240D+01
      3   0.946508D+00 -0.229776D+00  0.363166D+01 -0.560407D+00  0.110986D+00
                51            52            53            54            55 
      1  -0.560407D+00  0.143870D+01 -0.593143D+00  0.345979D+01 -0.144932D+02
      2   0.110986D+00 -0.593143D+00 -0.828001D-01  0.493564D+00 -0.773568D+00
      3   0.537336D+00  0.345979D+01  0.493564D+00 -0.170736D+01  0.175819D+01
                56            57            58            59            60 
      1  -0.773568D+00  0.175819D+01 -0.109799D+01 -0.228503D+01  0.244454D+00
      2  -0.332073D+01  0.181016D+00 -0.228503D+01 -0.226576D+00  0.497635D+00
      3   0.181016D+00 -0.257419D+01  0.244454D+00  0.497635D+00  0.101072D+00
                61            62            63            64            65 
      1   0.247123D+01  0.361413D+00 -0.346517D+01  0.171061D+01  0.288300D+00
      2   0.361413D+00  0.952488D+00 -0.195371D+00  0.288300D+00 -0.264855D+00
      3  -0.346517D+01 -0.195371D+00  0.217551D+01 -0.104425D+01 -0.255259D-01
                66            67            68            69            70 
      1  -0.104425D+01  0.120058D+00 -0.371472D+00 -0.300317D-01 -0.170183D+01
      2  -0.255259D-01 -0.371472D+00  0.280360D-01 -0.112915D+01 -0.286287D-01
      3   0.138760D+01 -0.300317D-01 -0.112915D+01 -0.453057D-01  0.114816D+01
                71            72            73            74            75 
      1  -0.286287D-01  0.114816D+01  0.225431D+01  0.193633D+01 -0.529565D+00
      2  -0.162175D+01  0.439022D+00  0.193633D+01  0.243145D+01 -0.139289D+00
      3   0.439022D+00 -0.810359D+01 -0.529565D+00 -0.139289D+00  0.433479D+00
                76            77            78            79            80 
      1   0.297873D+01  0.300371D+01 -0.131818D-01 -0.115646D+01 -0.345598D+00
      2   0.300371D+01  0.699246D+01 -0.459876D+00 -0.345598D+00 -0.126477D+01
      3  -0.131818D-01 -0.459876D+00  0.990449D+00  0.517437D+00  0.111774D+01
                81            82            83            84            85 
      1   0.517437D+00 -0.689964D+00  0.127243D+00  0.905474D+00 -0.271488D+00
      2   0.111774D+01  0.127243D+00  0.188332D+00 -0.219482D+00  0.425503D+00
      3   0.143866D+00  0.905474D+00 -0.219482D+00 -0.107295D+01 -0.712511D-01
                86            87            88            89            90 
      1   0.425503D+00 -0.712511D-01  0.169135D+01 -0.206590D+00  0.410021D+00
      2   0.300723D+00  0.990965D+00 -0.206590D+00  0.124405D+01  0.620118D+00
      3   0.990965D+00 -0.222384D+00  0.410021D+00  0.620118D+00  0.826909D+01
                91            92            93            94            95 
      1   0.645968D+01  0.676215D+00 -0.226212D+00  0.944654D+00  0.108031D+01
      2   0.676215D+00  0.260260D+01  0.221395D+00  0.108031D+01 -0.736337D+00
      3  -0.226212D+00  0.221395D+00  0.631740D+00  0.116998D+00 -0.103163D+00
                96            97            98            99           100 
      1   0.116998D+00 -0.753386D+00  0.158437D+00  0.416801D+00 -0.200867D+01
      2  -0.103163D+00  0.158437D+00 -0.349267D+00 -0.552725D+00  0.759040D+00
      3  -0.502705D+00  0.416801D+00 -0.552725D+00 -0.404041D+00  0.141050D+01
               101           102           103           104           105 
      1   0.759040D+00  0.141050D+01  0.381517D+00 -0.715005D-01 -0.115152D+00
      2  -0.667020D+00 -0.432154D+00 -0.715005D-01  0.497258D+00  0.301224D+00
      3  -0.432154D+00 -0.198835D+01 -0.115152D+00  0.301224D+00 -0.145545D+00
               106           107           108           109           110 
      1   0.229898D+01 -0.550526D+00 -0.221508D+01 -0.437025D+01  0.178814D+01
      2  -0.550526D+00  0.156702D+01  0.747968D+00  0.178814D+01 -0.112779D+01
      3  -0.221508D+01  0.747968D+00  0.442436D+01 -0.210697D+01  0.819138D+00
               111           112           113           114           115 
      1  -0.210697D+01  0.146307D+01 -0.616172D+00  0.618304D+00 -0.321629D+01
      2   0.819138D+00 -0.616172D+00  0.121355D+01 -0.434871D+00  0.108999D+01
      3  -0.208457D+01  0.618304D+00 -0.434871D+00  0.699543D+00 -0.244826D+01
               116           117           118           119           120 
      1   0.108999D+01 -0.244826D+01  0.791252D+01 -0.168855D+01  0.194352D+01
      2  -0.128351D+01  0.987409D+00 -0.168855D+01  0.145247D+01 -0.345947D+00
      3   0.987409D+00 -0.275417D+01  0.194352D+01 -0.345947D+00  0.170604D+01
               121           122           123           124           125 
      1  -0.128590D+01  0.104703D+01 -0.342306D+00  0.393921D+01 -0.830425D+00
      2   0.104703D+01 -0.989800D+00  0.370592D+00 -0.830425D+00  0.941802D+00
      3  -0.342306D+00  0.370592D+00 -0.303532D+00  0.206065D+01 -0.477413D+00
               126 
      1   0.206065D+01
      2  -0.477413D+00
      3   0.133404D+01
 Property number 2 -- FD Optical Rotation Tensor derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1  -0.240049D+01 -0.282736D+01 -0.286753D+01 -0.341013D+01 -0.286975D+01
      2   0.427822D+01  0.375268D+00  0.254557D+01 -0.851119D+00  0.332746D+01
      3   0.307116D+01  0.524882D+01  0.119010D+01  0.762980D+01 -0.346518D+01
                 6             7             8             9            10 
      1  -0.169555D+00 -0.154842D+01  0.276447D+01  0.729434D+01  0.230918D+01
      2   0.114259D+01 -0.236497D+01 -0.538334D+00 -0.699476D+01 -0.135782D+01
      3  -0.893887D+00  0.252017D+01 -0.242164D+01  0.153644D+01 -0.105459D+01
                11            12            13            14            15 
      1  -0.142786D+01 -0.139779D+00 -0.203444D+01 -0.208842D+01 -0.277667D+01
      2  -0.198408D+00  0.138165D+01  0.958208D-01  0.504905D+00  0.162908D+01
      3  -0.433801D+01 -0.851357D+00  0.133224D+01  0.194628D+01  0.861722D+00
                16            17            18            19            20 
      1   0.148858D+01  0.433938D+01 -0.240002D+01 -0.170928D+01  0.709969D+01
      2  -0.442213D+01 -0.351127D+00 -0.110944D+00 -0.272372D+01 -0.166061D+01
      3  -0.171253D+01  0.659834D+00 -0.148035D+01 -0.506001D+01  0.176337D+01
                21            22            23            24            25 
      1   0.298613D+00  0.302835D+01  0.415202D+01  0.557085D+01  0.273208D+01
      2  -0.914558D+01 -0.150387D+01 -0.677289D+00  0.227451D+00 -0.114579D+02
      3   0.123119D+01  0.304446D+01  0.282713D+00 -0.200721D+01  0.193935D+01
                26            27            28            29            30 
      1   0.160473D+02 -0.144267D+01  0.106270D+01 -0.146834D+01 -0.138089D+00
      2  -0.349474D+01  0.504802D+01 -0.180244D+01 -0.250104D+00  0.349086D+01
      3  -0.528072D+01 -0.636541D+00  0.143303D+02  0.252997D+01 -0.716333D+00
                31            32            33            34            35 
      1   0.361403D+00  0.104266D+01 -0.763021D+01 -0.608776D+00 -0.363102D+01
      2  -0.546978D+00  0.110636D+00 -0.174469D+01 -0.201000D+01  0.221622D+01
      3   0.117668D+02 -0.156373D+01 -0.131322D+00 -0.261507D+01  0.873654D+00
                36            37            38            39            40 
      1   0.267817D+00 -0.246148D+01  0.545116D+00  0.102980D+01  0.122109D+01
      2  -0.373344D+00 -0.805562D+01  0.252827D+01  0.143528D+01  0.215271D+01
      3  -0.141440D+01  0.540535D+01 -0.772029D+01 -0.973870D-01  0.397267D+00
                41            42            43            44            45 
      1  -0.938161D+00 -0.422348D+01 -0.135144D+01  0.319957D+01 -0.207870D+01
      2  -0.261775D+01 -0.133171D+01 -0.573946D+01 -0.177592D+00 -0.572847D+01
      3   0.765329D+01  0.197193D+01 -0.219488D+00  0.498242D+01  0.172815D+01
                46            47            48            49            50 
      1  -0.228967D+01  0.132543D+01 -0.816471D+01  0.229156D+01 -0.169036D+01
      2  -0.140453D+01  0.148656D+01 -0.169161D+00  0.871312D+00 -0.993179D+00
      3   0.881965D+01 -0.494234D+01  0.135802D+01  0.548910D+01 -0.209935D+00
                51            52            53            54            55 
      1  -0.583991D+01 -0.945931D+01  0.258988D+01  0.296561D+01  0.230899D+01
      2  -0.854416D+00 -0.657606D+01  0.235137D+01  0.946232D+00 -0.691235D+00
      3  -0.124532D+01  0.223568D+01 -0.205794D+01  0.918028D+01  0.950868D+01
                56            57            58            59            60 
      1  -0.318707D+01 -0.214855D+01 -0.753020D+00 -0.158391D+00 -0.384372D+01
      2  -0.474402D-01  0.126173D+02  0.852786D+00 -0.525740D+00  0.151597D+01
      3  -0.133243D+02 -0.109243D+01  0.219140D+00  0.958196D+00  0.889786D+00
                61            62            63            64            65 
      1  -0.383686D+01 -0.415563D+00  0.213518D+01  0.528998D+00 -0.709397D-01
      2   0.134423D+01  0.161738D+01 -0.422674D+01  0.125868D+01  0.298728D+00
      3  -0.949108D+00  0.406710D+01  0.279084D+01  0.123218D+01 -0.562837D+00
                66            67            68            69            70 
      1  -0.740849D+00  0.363325D+00  0.692390D+00 -0.439030D-01 -0.109986D+01
      2   0.578889D+00 -0.271485D+00 -0.185192D+00 -0.556655D-01 -0.272062D+01
      3  -0.595066D+00  0.130131D+01 -0.340138D+00 -0.214821D+00 -0.857745D+00
                71            72            73            74            75 
      1   0.237517D+01  0.480185D+01  0.149393D+01  0.128443D+01 -0.109567D+01
      2   0.353965D+00 -0.842383D-01 -0.102472D+01 -0.960824D+00  0.178317D+01
      3   0.575322D+00  0.394517D+00  0.246804D+00 -0.250422D+01 -0.406991D+00
                76            77            78            79            80 
      1   0.982622D+00  0.297938D+01 -0.347430D+01 -0.419145D+00 -0.101201D+01
      2  -0.614104D+00 -0.132358D+01  0.216976D+01  0.422409D-01  0.141103D+01
      3   0.275372D+01 -0.726550D+01  0.741131D+00 -0.167268D+01  0.153296D+01
                81            82            83            84            85 
      1   0.343893D+00 -0.722257D+00 -0.133244D+00  0.774599D+00  0.266183D+00
      2  -0.289173D+00  0.211222D+01 -0.499705D+00 -0.908448D+00  0.203667D+00
      3  -0.894354D+00 -0.134551D+01 -0.761726D+00  0.889910D+00  0.247906D+00
                86            87            88            89            90 
      1  -0.812869D+00  0.310883D+00 -0.424795D+00  0.308891D+01 -0.771998D+01
      2   0.109936D+01 -0.192253D+00 -0.385612D+01  0.124009D+01  0.105263D+02
      3   0.406960D+00 -0.118049D+01  0.176610D+01 -0.171561D+01 -0.845304D+00
                91            92            93            94            95 
      1  -0.108238D+01 -0.196585D+00  0.222868D+01  0.215919D-01 -0.133944D+00
      2   0.279506D+01  0.855916D+00 -0.933250D+00  0.767330D+00  0.224383D+00
      3  -0.205351D+02 -0.261055D+01  0.431342D+00 -0.339223D+01 -0.707174D+00
                96            97            98            99           100 
      1   0.187972D+00  0.149122D+01  0.861160D+00 -0.402552D+00 -0.326493D+01
      2  -0.104924D+01 -0.225992D+01 -0.301597D+00 -0.285713D+00 -0.791132D+00
      3  -0.199504D+00  0.167570D+01 -0.342515D+00 -0.525890D+00 -0.395362D+01
               101           102           103           104           105 
      1   0.239239D+00  0.497458D+01  0.122179D+00 -0.126061D+01  0.542658D-01
      2   0.747603D+00  0.284597D+01  0.613254D+00  0.179363D+00  0.302819D-01
      3  -0.506305D+00  0.298707D+01  0.479547D+00 -0.298402D+00  0.954364D-01
               106           107           108           109           110 
      1   0.559158D+01  0.366323D+00 -0.978720D+01  0.436383D+01 -0.108227D+01
      2   0.616649D+00 -0.104400D+01 -0.442315D+01  0.848380D+00 -0.923126D+00
      3   0.512278D+01  0.753534D+00 -0.492585D+01 -0.854226D+01  0.879948D+00
               111           112           113           114           115 
      1   0.489297D+01 -0.156746D+01  0.672260D+00 -0.142790D+01  0.515137D+01
      2   0.287490D+01 -0.605262D+00  0.638592D-01 -0.660916D+00  0.846037D+00
      3  -0.410543D+01  0.295490D+01 -0.456533D+00  0.128588D+01 -0.652102D+01
               116           117           118           119           120 
      1  -0.415536D+00  0.554688D+01  0.186287D+01 -0.100242D+00  0.109592D+01
      2  -0.895102D+00  0.256291D+01  0.604254D+01 -0.145823D+01  0.553695D+01
      3   0.700351D+00 -0.484897D+01 -0.105369D+01 -0.370482D+01 -0.515581D+00
               121           122           123           124           125 
      1  -0.377165D+00  0.119885D+00 -0.628437D+00  0.122450D+01  0.395269D+00
      2  -0.116406D+01  0.812760D+00 -0.826250D+00  0.483302D+01 -0.131839D+01
      3  -0.499013D+00  0.198996D+01 -0.489206D+00 -0.712145D+00 -0.232675D+01
               126 
      1   0.768498D+00
      2   0.394898D+01
      3  -0.585581D-01
 Property number 4 -- D-Q polarizability derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1  -0.144720D+01  0.170998D+01  0.151319D+01  0.109518D+02 -0.484605D+01
      2  -0.261499D+01 -0.291261D+01 -0.356722D+01 -0.136293D+02 -0.993052D+01
      3   0.406219D+01  0.120262D+01  0.205403D+01  0.267750D+01  0.147766D+02
      4   0.443429D+01 -0.107483D+02  0.411612D+01 -0.165887D+02 -0.168373D+02
      5   0.795631D+01  0.662630D+00  0.126091D+01 -0.288877D+01  0.278597D+01
      6   0.383372D+01  0.118090D+01  0.490738D+01  0.873174D-01  0.173555D+00
                 6             7             8             9            10 
      1  -0.100854D+01  0.630775D+01 -0.460178D-01  0.116163D+02 -0.397317D+01
      2   0.384670D+01 -0.301886D+01  0.218128D+01  0.595769D+01  0.558613D+01
      3  -0.283816D+01 -0.328889D+01 -0.213526D+01 -0.175740D+02 -0.161295D+01
      4   0.310925D+01  0.183420D+01  0.499649D+01  0.171235D+00 -0.244254D+00
      5   0.336181D+01  0.241090D+01  0.370598D+00 -0.119348D+02 -0.282077D+01
      6  -0.147958D+01  0.229036D+01  0.804341D+00 -0.838757D+01 -0.295667D+01
                11            12            13            14            15 
      1  -0.448489D+01 -0.333287D+01  0.813629D+00  0.117699D+01  0.710466D+00
      2   0.848085D+01  0.662200D+00  0.241365D+01 -0.147566D+01  0.332286D+00
      3  -0.399595D+01  0.267067D+01 -0.322728D+01  0.298666D+00 -0.104275D+01
      4  -0.347753D+00 -0.256939D+01 -0.161166D+01  0.373793D+01 -0.233781D+00
      5  -0.699684D+00 -0.162555D+01  0.361039D+00  0.573471D+00  0.254739D+01
      6  -0.407994D+00 -0.636217D+00  0.239605D+00  0.113025D+01 -0.245707D+00
                16            17            18            19            20 
      1  -0.503317D+01 -0.115939D+00  0.839772D+01 -0.337146D+02 -0.788424D+01
      2  -0.357156D+00 -0.289295D+01  0.767472D+01  0.192416D+02  0.712023D+01
      3   0.539033D+01  0.300888D+01 -0.160724D+02  0.144730D+02  0.764015D+00
      4  -0.310015D+01 -0.833264D+00 -0.331191D+01 -0.111847D+02 -0.135858D+02
      5  -0.421992D+00 -0.134676D+01  0.479252D+01  0.631493D+01  0.407647D+00
      6  -0.400688D+01  0.350088D+00  0.723882D+01  0.275744D+01  0.240005D+01
                21            22            23            24            25 
      1   0.329842D+00 -0.180018D+01  0.980573D+01  0.619880D+00  0.869180D+01
      2  -0.487560D+01  0.282456D+01 -0.145747D+02 -0.153479D+01 -0.607575D+01
      3   0.454576D+01 -0.102438D+01  0.476900D+01  0.914912D+00 -0.261606D+01
      4   0.252173D+01 -0.177919D+01  0.798060D+01 -0.123049D+01  0.423902D+01
      5  -0.140026D+02 -0.445789D+00 -0.147880D+01  0.197593D+01  0.127589D+01
      6   0.152804D+01 -0.138963D+01 -0.322870D+01 -0.686365D+01 -0.165883D+01
                26            27            28            29            30 
      1  -0.838047D+00 -0.745366D+01 -0.160057D+01 -0.116097D+01 -0.728101D+00
      2  -0.712378D+00 -0.305517D+01  0.651000D+01  0.294541D-01  0.933677D+00
      3   0.155043D+01  0.105088D+02 -0.490942D+01  0.113151D+01 -0.205576D+00
      4   0.471609D+01 -0.960760D+00  0.517985D+01  0.155666D+02 -0.728977D+00
      5  -0.115797D+01  0.721086D+01 -0.362772D+00  0.777406D-01  0.629327D+01
      6   0.165955D+01  0.174017D+01 -0.165379D+01 -0.406094D+00 -0.143794D+01
                31            32            33            34            35 
      1  -0.534101D+00 -0.267927D+02 -0.203253D+01  0.830667D-01  0.257500D+00
      2  -0.236699D+01  0.392821D+02  0.149373D+01  0.762226D+00  0.163474D+00
      3   0.290109D+01 -0.124894D+02  0.538802D+00 -0.845293D+00 -0.420973D+00
      4   0.108482D+02 -0.101332D+01  0.112755D+01 -0.143345D+01 -0.697054D+00
      5   0.504810D+00  0.152699D+01 -0.197399D+01  0.359908D+01  0.132976D+01
      6   0.847687D+00  0.435183D+01  0.142810D+02 -0.225948D+01  0.127002D+02
                36            37            38            39            40 
      1  -0.843818D+01 -0.268403D+01 -0.499489D+00 -0.129383D+02 -0.812023D+01
      2   0.471023D+01  0.789163D+00 -0.176550D+01  0.876029D+01  0.552379D+01
      3   0.372796D+01  0.189486D+01  0.226499D+01  0.417805D+01  0.259644D+01
      4   0.438458D+00 -0.236798D+00  0.694200D+01  0.272433D+01  0.101864D+02
      5   0.209692D+00 -0.173028D+02  0.320432D+01  0.313750D+01  0.349683D+01
      6   0.148227D+01  0.222879D+01 -0.108357D+01 -0.118824D+01 -0.100917D+01
                41            42            43            44            45 
      1   0.413633D+00  0.114737D+01 -0.251422D+02  0.469709D+01 -0.539556D+01
      2   0.705121D+01 -0.154467D+01  0.151474D+02 -0.127991D+01 -0.184479D+01
      3  -0.746484D+01  0.397296D+00  0.999480D+01 -0.341718D+01  0.724035D+01
      4  -0.775416D+01 -0.373980D+01  0.647821D+01 -0.576038D+01 -0.116372D+01
      5  -0.448194D+01 -0.302131D+01  0.162506D+01 -0.283337D+01 -0.112179D+02
      6   0.689707D+00  0.584104D+01  0.104772D+01  0.376211D+01  0.266983D+01
                46            47            48            49            50 
      1  -0.223444D+01  0.441584D+01 -0.933739D+00  0.194554D+01 -0.138975D+02
      2   0.339153D+01 -0.635740D+01 -0.148112D+01 -0.534861D+01  0.276382D+02
      3  -0.115709D+01  0.194156D+01  0.241486D+01  0.340307D+01 -0.137407D+02
      4   0.133751D+02  0.221254D+01  0.344738D+01  0.958607D+01 -0.139189D+02
      5  -0.381163D+01  0.224585D+01 -0.675069D+01  0.125693D+01 -0.856198D+00
      6   0.442642D+01 -0.188984D+01  0.138235D+02 -0.277589D+01  0.425530D-02
                51            52            53            54            55 
      1   0.101336D+01  0.402808D-02  0.102037D+01 -0.106237D+02  0.672227D+02
      2   0.691845D+00 -0.235501D+01  0.824607D+00  0.782831D+01 -0.402742D+02
      3  -0.170521D+01  0.235098D+01 -0.184498D+01  0.279544D+01 -0.269485D+02
      4  -0.232660D+01  0.449782D+01 -0.207894D+01  0.123132D+02  0.217444D+02
      5  -0.210169D+01 -0.695333D+01  0.299139D+01  0.215106D+01 -0.890868D+01
      6   0.736501D+01  0.147329D+02  0.635055D+01 -0.442992D+01 -0.245244D+01
                56            57            58            59            60 
      1   0.279359D+01 -0.397466D+01  0.243780D+01  0.360960D+01  0.509622D+00
      2   0.226262D+01  0.596965D+01  0.936390D+00  0.263326D+01 -0.196274D+00
      3  -0.505621D+01 -0.199500D+01 -0.337419D+01 -0.624286D+01 -0.313348D+00
      4   0.196749D+02 -0.216873D+01  0.161117D+02  0.601354D+01 -0.212290D+01
      5  -0.651712D+00  0.214579D+02 -0.185504D+00 -0.175206D+01  0.162767D+01
      6  -0.897952D+00  0.365301D+01 -0.141578D+01 -0.946217D+00  0.568382D+01
                61            62            63            64            65 
      1  -0.687667D+01  0.775799D+00  0.780019D+01 -0.198026D+00  0.378878D+00
      2   0.700596D+01 -0.444055D+00 -0.105893D+02 -0.388392D+01 -0.386045D+00
      3  -0.129292D+00 -0.331744D+00  0.278916D+01  0.408194D+01  0.716712D-02
      4  -0.258352D+01 -0.389423D+01  0.531328D+01  0.129056D+01  0.202597D+01
      5   0.194709D+02  0.205086D+01 -0.104475D+02 -0.167758D+01  0.119961D+00
      6   0.637283D+01  0.585728D+01 -0.374567D+01 -0.113399D+01 -0.950058D+00
                66            67            68            69            70 
      1   0.153301D+01  0.785339D-01 -0.304292D+01  0.676279D+00  0.163599D+01
      2   0.182092D+01  0.442806D+00  0.620261D+00 -0.227701D+01  0.293893D+01
      3  -0.335393D+01 -0.521340D+00  0.242266D+01  0.160073D+01 -0.457491D+01
      4  -0.977194D+00  0.213486D+01  0.521666D+00 -0.336159D+00 -0.128902D+01
      5   0.670778D+01  0.168324D+00 -0.114707D+01 -0.219422D+00  0.469560D+01
      6   0.146745D+01 -0.954132D+00 -0.151462D+01  0.543321D+01  0.194383D+01
                71            72            73            74            75 
      1   0.246845D+01 -0.170297D+02  0.740606D+01  0.375402D+01 -0.139653D+01
      2  -0.128944D+01 -0.144163D+02  0.110324D+01  0.366333D+01  0.564031D-01
      3  -0.117901D+01  0.314460D+02 -0.850929D+01 -0.741735D+01  0.134013D+01
      4   0.733993D+00  0.129385D+01  0.129020D+02  0.151564D+02 -0.138745D+01
      5   0.520037D+00 -0.470847D+01 -0.840031D+00  0.311040D-01  0.267080D+01
      6   0.523505D+01 -0.100359D+02 -0.596903D+00  0.200929D+00  0.162572D+01
                76            77            78            79            80 
      1   0.384047D+01 -0.602276D+01  0.335623D+00 -0.274497D+01  0.540228D+00
      2   0.565334D+01  0.231266D+02 -0.221795D+01  0.542495D+00 -0.313936D+01
      3  -0.949381D+01 -0.171038D+02  0.188232D+01  0.220248D+01  0.259913D+01
      4   0.182988D+02  0.301672D+02 -0.181425D+01 -0.324930D+01 -0.476383D+01
      5   0.700932D+00 -0.555207D+00  0.368143D+01  0.309081D+01  0.420790D+01
      6   0.932182D+00  0.811855D+00  0.475693D+01  0.231247D+01  0.509954D+01
                81            82            83            84            85 
      1  -0.214865D+01 -0.194191D+01  0.727090D+00  0.473870D+01 -0.169670D+01
      2   0.130409D+01 -0.110466D+01  0.514756D+00 -0.984734D+00  0.198673D+01
      3   0.844561D+00  0.304657D+01 -0.124185D+01 -0.375397D+01 -0.290030D+00
      4   0.481046D+01 -0.187452D+00  0.250937D+01  0.640724D+00  0.262750D+01
      5  -0.627121D+00  0.107505D+01  0.198748D-01  0.332284D+01 -0.132359D+00
      6  -0.945879D+00  0.897793D+00 -0.107548D+01 -0.192648D+01  0.178772D+00
                86            87            88            89            90 
      1  -0.206772D+01 -0.103450D+01  0.468455D+01 -0.314845D+01 -0.180240D+02
      2   0.424863D+00  0.192163D+01 -0.314656D+01  0.179306D+01 -0.137648D+02
      3   0.164286D+01 -0.887132D+00 -0.153800D+01  0.135539D+01  0.317888D+02
      4   0.166750D+01  0.210668D+01  0.160471D+01  0.266485D+01  0.245767D+01
      5   0.195776D+01 -0.101084D+01  0.585978D+01  0.146219D+01  0.183898D+02
      6   0.124882D+01  0.497969D+01  0.397447D+00  0.538666D+01  0.112155D+02
                91            92            93            94            95 
      1   0.338748D+01  0.938898D+01  0.139849D+01  0.189420D+01  0.669126D+00
      2  -0.333276D+01 -0.115102D+02 -0.773605D+00 -0.365685D+01  0.741672D+00
      3  -0.547248D-01  0.212120D+01 -0.624888D+00  0.176264D+01 -0.141080D+01
      4  -0.120166D+02 -0.955530D+00  0.132352D+01  0.620152D+00 -0.496890D+01
      5   0.328658D+00  0.500020D+00 -0.152810D+01  0.594310D+00 -0.872446D-01
      6   0.214359D+01 -0.100983D+01 -0.350638D+01 -0.235082D+00  0.331827D+00
                96            97            98            99           100 
      1   0.236708D+00 -0.227339D-01 -0.667615D+00 -0.117204D+01  0.528477D+01
      2   0.564685D-01  0.126983D-01  0.710288D+00 -0.169728D+00 -0.255599D+01
      3  -0.293176D+00  0.100357D-01 -0.426736D-01  0.134176D+01 -0.272879D+01
      4  -0.348859D+00  0.170489D+01 -0.167690D+00 -0.137117D+01 -0.885329D+01
      5  -0.197284D+01  0.127827D+01 -0.503036D+00 -0.876670D+00 -0.541291D+01
      6   0.544808D+00 -0.172776D+01  0.227598D+01  0.978432D+00  0.513318D+01
               101           102           103           104           105 
      1  -0.111363D+01 -0.251818D+01 -0.141744D+01 -0.164341D+01  0.140407D-01
      2  -0.513518D+00  0.207931D+01  0.895541D+00  0.244457D+01  0.137054D+01
      3   0.162715D+01  0.438866D+00  0.521903D+00 -0.801164D+00 -0.138458D+01
      4   0.536981D+01  0.527439D+01  0.212463D+01 -0.449965D+00 -0.158417D+01
      5   0.159880D+01  0.788562D+01  0.200431D+00 -0.119622D+01 -0.143474D+00
      6  -0.195182D+01 -0.816076D+01 -0.113965D+01  0.655935D+00  0.152660D+01
               106           107           108           109           110 
      1  -0.324501D+01 -0.235593D+01  0.225836D+00  0.103028D+02 -0.242779D+01
      2   0.337488D+01  0.368538D+01 -0.542682D+01 -0.311554D+01 -0.133530D+01
      3  -0.129872D+00 -0.132945D+01  0.520098D+01 -0.718724D+01  0.376309D+01
      4   0.760386D+01 -0.428905D+01 -0.771722D+01 -0.186078D+02  0.105644D+02
      5   0.775277D+01 -0.242238D+01 -0.122399D+02  0.102877D+02 -0.405533D+01
      6  -0.852149D+01  0.389372D+01  0.158127D+02 -0.948939D+01  0.465573D+01
               111           112           113           114           115 
      1   0.393432D+01 -0.156118D+01 -0.235208D+01 -0.315474D+00  0.327017D+01
      2  -0.168864D+01 -0.103060D+01  0.483511D+01 -0.154512D+01 -0.208348D+01
      3  -0.224568D+01  0.259178D+01 -0.248303D+01  0.186059D+01 -0.118669D+01
      4  -0.883124D+01  0.725224D+01 -0.337398D+01  0.390418D+01 -0.113801D+02
      5   0.934846D+01 -0.177579D+01  0.218855D+01 -0.132626D+01  0.100667D+02
      6  -0.884132D+01  0.404362D+01 -0.228057D+01  0.428422D+01 -0.105979D+02
               116           117           118           119           120 
      1   0.106644D+01  0.122983D+01  0.441164D+02 -0.844856D+01  0.109963D+02
      2  -0.249746D+01 -0.327178D+01 -0.247027D+02  0.413491D+01 -0.622227D+01
      3   0.143102D+01  0.204195D+01 -0.194137D+02  0.431365D+01 -0.477406D+01
      4   0.564766D+01 -0.957856D+01 -0.973358D+01  0.672077D+01 -0.279888D+01
      5  -0.396115D+01  0.974919D+01  0.141406D+02 -0.287490D+01  0.968931D+01
      6   0.600216D+01 -0.112557D+02 -0.313776D+01  0.123503D+01 -0.130779D+01
               121           122           123           124           125 
      1  -0.540658D+01  0.425317D+01 -0.126319D+01  0.190767D+02 -0.404478D+01
      2   0.250440D+01 -0.134316D+01  0.384373D+00 -0.120585D+02  0.250658D+01
      3   0.290219D+01 -0.291001D+01  0.878819D+00 -0.701816D+01  0.153820D+01
      4   0.763368D+01 -0.391024D+01  0.245545D+01 -0.492713D+01  0.372535D+01
      5  -0.185539D+01  0.252199D+01 -0.142441D+01  0.136943D+02 -0.284645D+01
      6   0.155625D+01 -0.841602D+00  0.176017D+01 -0.246352D+01  0.172815D+01
               126 
      1   0.910393D+01
      2  -0.684803D+01
      3  -0.225590D+01
      4  -0.269478D+01
      5   0.851535D+01
      6  -0.175069D+01
 Leave Link  716 at Thu Aug 12 22:28:02 2021, MaxMem=  5368709120 cpu:               0.3 elap:               0.1
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l9999.exe)
 AllDun F.D. properties on file 20721 Mask=       B NFrqRd=     1 NDeriv=     1 ND12= 1 LenFil=      39:
 Frequencies=    0.088559
 Property number 1 -- Alpha(-w,w) frequency  1    0.088559:
                 1             2             3 
      1   0.674447D+02 -0.213840D+01 -0.103390D+01
      2  -0.213840D+01  0.611054D+02  0.586327D+00
      3  -0.103390D+01  0.586327D+00  0.478675D+02
 Property number 2 -- FD Optical Rotation Tensor frequency  1    0.088559:
                 1             2             3 
      1  -0.348961D+01 -0.164723D+01 -0.161803D+02
      2   0.484254D+01  0.124286D+01  0.317672D+01
      3   0.965804D+01 -0.585454D+00  0.159534D+01
 Property number 4 -- D-Q polarizability frequency  1    0.088559:
                 1             2             3 
      1   0.697207D+00 -0.202959D+02  0.911805D+01
      2   0.151588D+01  0.328297D+02 -0.810306D+01
      3  -0.221309D+01 -0.125338D+02 -0.101499D+01
      4   0.145422D+02  0.202831D+01  0.722402D+01
      5   0.122913D+02  0.364904D+01  0.633691D+01
      6   0.673345D+01 -0.166393D+01  0.287558D+02
 AllDun F.D. properties on file 20722 Mask=       B NFrqRd=     1 NDeriv=    42 ND12= 1 LenFil=    1515:
 Frequencies=    0.088559
 Property number 1 -- Alpha(-w,w) derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1   0.268825D+01  0.101972D+01  0.170224D+01  0.678415D+00 -0.455075D+01
      2   0.101972D+01 -0.282574D+01  0.244799D+00 -0.455075D+01 -0.316644D+01
      3   0.170224D+01  0.244799D+00  0.141370D+01 -0.888879D-01  0.112642D+01
                 6             7             8             9            10 
      1  -0.888879D-01  0.256961D+01 -0.554724D-01  0.933556D+00 -0.431805D+01
      2   0.112642D+01 -0.554724D-01  0.187618D+01 -0.249074D+00  0.878737D-01
      3   0.634777D-01  0.933556D+00 -0.249074D+00 -0.649921D+01 -0.949644D+00
                11            12            13            14            15 
      1   0.878737D-01 -0.949644D+00 -0.151652D+01  0.305767D+01  0.285901D+00
      2   0.284791D+01  0.569505D-01  0.305767D+01  0.363922D+01 -0.153540D+00
      3   0.569505D-01 -0.176557D+01  0.285901D+00 -0.153540D+00  0.503049D+00
                16            17            18            19            20 
      1  -0.134515D+01  0.789065D-01 -0.190893D+01  0.782952D+01  0.218481D+00
      2   0.789065D-01 -0.907442D+00 -0.407912D-01  0.218481D+00 -0.131719D+01
      3  -0.190893D+01 -0.407912D-01  0.627558D+01 -0.137288D+01 -0.421917D+00
                21            22            23            24            25 
      1  -0.137288D+01  0.504338D+00 -0.279933D+01 -0.340174D+00 -0.190944D+01
      2  -0.421917D+00 -0.279933D+01 -0.175209D+01  0.298989D+00 -0.357955D+00
      3   0.965742D+00 -0.340174D+00  0.298989D+00 -0.364621D+00  0.868742D+00
                26            27            28            29            30 
      1  -0.357955D+00  0.868742D+00 -0.428935D+01 -0.278305D+01  0.305496D+00
      2   0.317792D+00 -0.439589D+00 -0.278305D+01 -0.297347D+00 -0.110263D+00
      3  -0.439589D+00 -0.121947D+01  0.305496D+00 -0.110263D+00  0.144370D+00
                31            32            33            34            35 
      1  -0.157058D+01  0.172490D+01 -0.811748D-01  0.827456D+00  0.180133D-01
      2   0.172490D+01 -0.819187D+01 -0.517578D+00  0.180133D-01  0.200743D+00
      3  -0.811748D-01 -0.517578D+00 -0.120780D+01  0.528674D+00 -0.181769D+01
                36            37            38            39            40 
      1   0.528674D+00 -0.197441D+01 -0.113599D+01 -0.274242D+01 -0.185005D+01
      2  -0.181769D+01 -0.113599D+01  0.218405D+00  0.401056D+00  0.209634D+01
      3  -0.280319D+00 -0.274242D+01  0.401056D+00 -0.828698D+00  0.376909D+00
                41            42            43            44            45 
      1   0.209634D+01  0.376909D+00 -0.515400D+01  0.126157D+01 -0.306386D+00
      2  -0.244053D+01 -0.898632D+00  0.126157D+01 -0.159054D+01 -0.633164D+00
      3  -0.898632D+00 -0.103031D+00 -0.306386D+00 -0.633164D+00 -0.165428D+01
                46            47            48            49            50 
      1   0.328901D+01 -0.520188D+00  0.946508D+00  0.521754D+00 -0.174122D+01
      2  -0.520188D+00  0.795063D-01 -0.229776D+00 -0.174122D+01  0.483240D+01
      3   0.946508D+00 -0.229776D+00  0.363166D+01 -0.560407D+00  0.110986D+00
                51            52            53            54            55 
      1  -0.560407D+00  0.143870D+01 -0.593143D+00  0.345979D+01 -0.144932D+02
      2   0.110986D+00 -0.593143D+00 -0.828001D-01  0.493564D+00 -0.773568D+00
      3   0.537336D+00  0.345979D+01  0.493564D+00 -0.170736D+01  0.175819D+01
                56            57            58            59            60 
      1  -0.773568D+00  0.175819D+01 -0.109799D+01 -0.228503D+01  0.244454D+00
      2  -0.332073D+01  0.181016D+00 -0.228503D+01 -0.226576D+00  0.497635D+00
      3   0.181016D+00 -0.257419D+01  0.244454D+00  0.497635D+00  0.101072D+00
                61            62            63            64            65 
      1   0.247123D+01  0.361413D+00 -0.346517D+01  0.171061D+01  0.288300D+00
      2   0.361413D+00  0.952488D+00 -0.195371D+00  0.288300D+00 -0.264855D+00
      3  -0.346517D+01 -0.195371D+00  0.217551D+01 -0.104425D+01 -0.255259D-01
                66            67            68            69            70 
      1  -0.104425D+01  0.120058D+00 -0.371472D+00 -0.300317D-01 -0.170183D+01
      2  -0.255259D-01 -0.371472D+00  0.280360D-01 -0.112915D+01 -0.286287D-01
      3   0.138760D+01 -0.300317D-01 -0.112915D+01 -0.453057D-01  0.114816D+01
                71            72            73            74            75 
      1  -0.286287D-01  0.114816D+01  0.225431D+01  0.193633D+01 -0.529565D+00
      2  -0.162175D+01  0.439022D+00  0.193633D+01  0.243145D+01 -0.139289D+00
      3   0.439022D+00 -0.810359D+01 -0.529565D+00 -0.139289D+00  0.433479D+00
                76            77            78            79            80 
      1   0.297873D+01  0.300371D+01 -0.131818D-01 -0.115646D+01 -0.345598D+00
      2   0.300371D+01  0.699246D+01 -0.459876D+00 -0.345598D+00 -0.126477D+01
      3  -0.131818D-01 -0.459876D+00  0.990449D+00  0.517437D+00  0.111774D+01
                81            82            83            84            85 
      1   0.517437D+00 -0.689964D+00  0.127243D+00  0.905474D+00 -0.271488D+00
      2   0.111774D+01  0.127243D+00  0.188332D+00 -0.219482D+00  0.425503D+00
      3   0.143866D+00  0.905474D+00 -0.219482D+00 -0.107295D+01 -0.712511D-01
                86            87            88            89            90 
      1   0.425503D+00 -0.712511D-01  0.169135D+01 -0.206590D+00  0.410021D+00
      2   0.300723D+00  0.990965D+00 -0.206590D+00  0.124405D+01  0.620118D+00
      3   0.990965D+00 -0.222384D+00  0.410021D+00  0.620118D+00  0.826909D+01
                91            92            93            94            95 
      1   0.645968D+01  0.676215D+00 -0.226212D+00  0.944654D+00  0.108031D+01
      2   0.676215D+00  0.260260D+01  0.221395D+00  0.108031D+01 -0.736337D+00
      3  -0.226212D+00  0.221395D+00  0.631740D+00  0.116998D+00 -0.103163D+00
                96            97            98            99           100 
      1   0.116998D+00 -0.753386D+00  0.158437D+00  0.416801D+00 -0.200867D+01
      2  -0.103163D+00  0.158437D+00 -0.349267D+00 -0.552725D+00  0.759040D+00
      3  -0.502705D+00  0.416801D+00 -0.552725D+00 -0.404041D+00  0.141050D+01
               101           102           103           104           105 
      1   0.759040D+00  0.141050D+01  0.381517D+00 -0.715005D-01 -0.115152D+00
      2  -0.667020D+00 -0.432154D+00 -0.715005D-01  0.497258D+00  0.301224D+00
      3  -0.432154D+00 -0.198835D+01 -0.115152D+00  0.301224D+00 -0.145545D+00
               106           107           108           109           110 
      1   0.229898D+01 -0.550526D+00 -0.221508D+01 -0.437025D+01  0.178814D+01
      2  -0.550526D+00  0.156702D+01  0.747968D+00  0.178814D+01 -0.112779D+01
      3  -0.221508D+01  0.747968D+00  0.442436D+01 -0.210697D+01  0.819138D+00
               111           112           113           114           115 
      1  -0.210697D+01  0.146307D+01 -0.616172D+00  0.618304D+00 -0.321629D+01
      2   0.819138D+00 -0.616172D+00  0.121355D+01 -0.434871D+00  0.108999D+01
      3  -0.208457D+01  0.618304D+00 -0.434871D+00  0.699543D+00 -0.244826D+01
               116           117           118           119           120 
      1   0.108999D+01 -0.244826D+01  0.791252D+01 -0.168855D+01  0.194352D+01
      2  -0.128351D+01  0.987409D+00 -0.168855D+01  0.145247D+01 -0.345947D+00
      3   0.987409D+00 -0.275417D+01  0.194352D+01 -0.345947D+00  0.170604D+01
               121           122           123           124           125 
      1  -0.128590D+01  0.104703D+01 -0.342306D+00  0.393921D+01 -0.830425D+00
      2   0.104703D+01 -0.989800D+00  0.370592D+00 -0.830425D+00  0.941802D+00
      3  -0.342306D+00  0.370592D+00 -0.303532D+00  0.206065D+01 -0.477413D+00
               126 
      1   0.206065D+01
      2  -0.477413D+00
      3   0.133404D+01
 Property number 2 -- FD Optical Rotation Tensor derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1  -0.240049D+01 -0.282736D+01 -0.286753D+01 -0.341013D+01 -0.286975D+01
      2   0.427822D+01  0.375268D+00  0.254557D+01 -0.851119D+00  0.332746D+01
      3   0.307116D+01  0.524882D+01  0.119010D+01  0.762980D+01 -0.346518D+01
                 6             7             8             9            10 
      1  -0.169555D+00 -0.154842D+01  0.276447D+01  0.729434D+01  0.230918D+01
      2   0.114259D+01 -0.236497D+01 -0.538334D+00 -0.699476D+01 -0.135782D+01
      3  -0.893887D+00  0.252017D+01 -0.242164D+01  0.153644D+01 -0.105459D+01
                11            12            13            14            15 
      1  -0.142786D+01 -0.139779D+00 -0.203444D+01 -0.208842D+01 -0.277667D+01
      2  -0.198408D+00  0.138165D+01  0.958208D-01  0.504905D+00  0.162908D+01
      3  -0.433801D+01 -0.851357D+00  0.133224D+01  0.194628D+01  0.861722D+00
                16            17            18            19            20 
      1   0.148858D+01  0.433938D+01 -0.240002D+01 -0.170928D+01  0.709969D+01
      2  -0.442213D+01 -0.351127D+00 -0.110944D+00 -0.272372D+01 -0.166061D+01
      3  -0.171253D+01  0.659834D+00 -0.148035D+01 -0.506001D+01  0.176337D+01
                21            22            23            24            25 
      1   0.298613D+00  0.302835D+01  0.415202D+01  0.557085D+01  0.273208D+01
      2  -0.914558D+01 -0.150387D+01 -0.677289D+00  0.227451D+00 -0.114579D+02
      3   0.123119D+01  0.304446D+01  0.282713D+00 -0.200721D+01  0.193935D+01
                26            27            28            29            30 
      1   0.160473D+02 -0.144267D+01  0.106270D+01 -0.146834D+01 -0.138089D+00
      2  -0.349474D+01  0.504802D+01 -0.180244D+01 -0.250104D+00  0.349086D+01
      3  -0.528072D+01 -0.636541D+00  0.143303D+02  0.252997D+01 -0.716333D+00
                31            32            33            34            35 
      1   0.361403D+00  0.104266D+01 -0.763021D+01 -0.608776D+00 -0.363102D+01
      2  -0.546978D+00  0.110636D+00 -0.174469D+01 -0.201000D+01  0.221622D+01
      3   0.117668D+02 -0.156373D+01 -0.131322D+00 -0.261507D+01  0.873654D+00
                36            37            38            39            40 
      1   0.267817D+00 -0.246148D+01  0.545116D+00  0.102980D+01  0.122109D+01
      2  -0.373344D+00 -0.805562D+01  0.252827D+01  0.143528D+01  0.215271D+01
      3  -0.141440D+01  0.540535D+01 -0.772029D+01 -0.973870D-01  0.397267D+00
                41            42            43            44            45 
      1  -0.938161D+00 -0.422348D+01 -0.135144D+01  0.319957D+01 -0.207870D+01
      2  -0.261775D+01 -0.133171D+01 -0.573946D+01 -0.177592D+00 -0.572847D+01
      3   0.765329D+01  0.197193D+01 -0.219488D+00  0.498242D+01  0.172815D+01
                46            47            48            49            50 
      1  -0.228967D+01  0.132543D+01 -0.816471D+01  0.229156D+01 -0.169036D+01
      2  -0.140453D+01  0.148656D+01 -0.169161D+00  0.871312D+00 -0.993179D+00
      3   0.881965D+01 -0.494234D+01  0.135802D+01  0.548910D+01 -0.209935D+00
                51            52            53            54            55 
      1  -0.583991D+01 -0.945931D+01  0.258988D+01  0.296561D+01  0.230899D+01
      2  -0.854416D+00 -0.657606D+01  0.235137D+01  0.946232D+00 -0.691235D+00
      3  -0.124532D+01  0.223568D+01 -0.205794D+01  0.918028D+01  0.950868D+01
                56            57            58            59            60 
      1  -0.318707D+01 -0.214855D+01 -0.753020D+00 -0.158391D+00 -0.384372D+01
      2  -0.474402D-01  0.126173D+02  0.852786D+00 -0.525740D+00  0.151597D+01
      3  -0.133243D+02 -0.109243D+01  0.219140D+00  0.958196D+00  0.889786D+00
                61            62            63            64            65 
      1  -0.383686D+01 -0.415563D+00  0.213518D+01  0.528998D+00 -0.709397D-01
      2   0.134423D+01  0.161738D+01 -0.422674D+01  0.125868D+01  0.298728D+00
      3  -0.949108D+00  0.406710D+01  0.279084D+01  0.123218D+01 -0.562837D+00
                66            67            68            69            70 
      1  -0.740849D+00  0.363325D+00  0.692390D+00 -0.439030D-01 -0.109986D+01
      2   0.578889D+00 -0.271485D+00 -0.185192D+00 -0.556655D-01 -0.272062D+01
      3  -0.595066D+00  0.130131D+01 -0.340138D+00 -0.214821D+00 -0.857745D+00
                71            72            73            74            75 
      1   0.237517D+01  0.480185D+01  0.149393D+01  0.128443D+01 -0.109567D+01
      2   0.353965D+00 -0.842383D-01 -0.102472D+01 -0.960824D+00  0.178317D+01
      3   0.575322D+00  0.394517D+00  0.246804D+00 -0.250422D+01 -0.406991D+00
                76            77            78            79            80 
      1   0.982622D+00  0.297938D+01 -0.347430D+01 -0.419145D+00 -0.101201D+01
      2  -0.614104D+00 -0.132358D+01  0.216976D+01  0.422409D-01  0.141103D+01
      3   0.275372D+01 -0.726550D+01  0.741131D+00 -0.167268D+01  0.153296D+01
                81            82            83            84            85 
      1   0.343893D+00 -0.722257D+00 -0.133244D+00  0.774599D+00  0.266183D+00
      2  -0.289173D+00  0.211222D+01 -0.499705D+00 -0.908448D+00  0.203667D+00
      3  -0.894354D+00 -0.134551D+01 -0.761726D+00  0.889910D+00  0.247906D+00
                86            87            88            89            90 
      1  -0.812869D+00  0.310883D+00 -0.424795D+00  0.308891D+01 -0.771998D+01
      2   0.109936D+01 -0.192253D+00 -0.385612D+01  0.124009D+01  0.105263D+02
      3   0.406960D+00 -0.118049D+01  0.176610D+01 -0.171561D+01 -0.845304D+00
                91            92            93            94            95 
      1  -0.108238D+01 -0.196585D+00  0.222868D+01  0.215919D-01 -0.133944D+00
      2   0.279506D+01  0.855916D+00 -0.933250D+00  0.767330D+00  0.224383D+00
      3  -0.205351D+02 -0.261055D+01  0.431342D+00 -0.339223D+01 -0.707174D+00
                96            97            98            99           100 
      1   0.187972D+00  0.149122D+01  0.861160D+00 -0.402552D+00 -0.326493D+01
      2  -0.104924D+01 -0.225992D+01 -0.301597D+00 -0.285713D+00 -0.791132D+00
      3  -0.199504D+00  0.167570D+01 -0.342515D+00 -0.525890D+00 -0.395362D+01
               101           102           103           104           105 
      1   0.239239D+00  0.497458D+01  0.122179D+00 -0.126061D+01  0.542658D-01
      2   0.747603D+00  0.284597D+01  0.613254D+00  0.179363D+00  0.302819D-01
      3  -0.506305D+00  0.298707D+01  0.479547D+00 -0.298402D+00  0.954364D-01
               106           107           108           109           110 
      1   0.559158D+01  0.366323D+00 -0.978720D+01  0.436383D+01 -0.108227D+01
      2   0.616649D+00 -0.104400D+01 -0.442315D+01  0.848380D+00 -0.923126D+00
      3   0.512278D+01  0.753534D+00 -0.492585D+01 -0.854226D+01  0.879948D+00
               111           112           113           114           115 
      1   0.489297D+01 -0.156746D+01  0.672260D+00 -0.142790D+01  0.515137D+01
      2   0.287490D+01 -0.605262D+00  0.638592D-01 -0.660916D+00  0.846037D+00
      3  -0.410543D+01  0.295490D+01 -0.456533D+00  0.128588D+01 -0.652102D+01
               116           117           118           119           120 
      1  -0.415536D+00  0.554688D+01  0.186287D+01 -0.100242D+00  0.109592D+01
      2  -0.895102D+00  0.256291D+01  0.604254D+01 -0.145823D+01  0.553695D+01
      3   0.700351D+00 -0.484897D+01 -0.105369D+01 -0.370482D+01 -0.515581D+00
               121           122           123           124           125 
      1  -0.377165D+00  0.119885D+00 -0.628437D+00  0.122450D+01  0.395269D+00
      2  -0.116406D+01  0.812760D+00 -0.826250D+00  0.483302D+01 -0.131839D+01
      3  -0.499013D+00  0.198996D+01 -0.489206D+00 -0.712145D+00 -0.232675D+01
               126 
      1   0.768498D+00
      2   0.394898D+01
      3  -0.585581D-01
 Property number 4 -- D-Q polarizability derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1  -0.144720D+01  0.170998D+01  0.151319D+01  0.109518D+02 -0.484605D+01
      2  -0.261499D+01 -0.291261D+01 -0.356722D+01 -0.136293D+02 -0.993052D+01
      3   0.406219D+01  0.120262D+01  0.205403D+01  0.267750D+01  0.147766D+02
      4   0.443429D+01 -0.107483D+02  0.411612D+01 -0.165887D+02 -0.168373D+02
      5   0.795631D+01  0.662630D+00  0.126091D+01 -0.288877D+01  0.278597D+01
      6   0.383372D+01  0.118090D+01  0.490738D+01  0.873174D-01  0.173555D+00
                 6             7             8             9            10 
      1  -0.100854D+01  0.630775D+01 -0.460178D-01  0.116163D+02 -0.397317D+01
      2   0.384670D+01 -0.301886D+01  0.218128D+01  0.595769D+01  0.558613D+01
      3  -0.283816D+01 -0.328889D+01 -0.213526D+01 -0.175740D+02 -0.161295D+01
      4   0.310925D+01  0.183420D+01  0.499649D+01  0.171235D+00 -0.244254D+00
      5   0.336181D+01  0.241090D+01  0.370598D+00 -0.119348D+02 -0.282077D+01
      6  -0.147958D+01  0.229036D+01  0.804341D+00 -0.838757D+01 -0.295667D+01
                11            12            13            14            15 
      1  -0.448489D+01 -0.333287D+01  0.813629D+00  0.117699D+01  0.710466D+00
      2   0.848085D+01  0.662200D+00  0.241365D+01 -0.147566D+01  0.332286D+00
      3  -0.399595D+01  0.267067D+01 -0.322728D+01  0.298666D+00 -0.104275D+01
      4  -0.347753D+00 -0.256939D+01 -0.161166D+01  0.373793D+01 -0.233781D+00
      5  -0.699684D+00 -0.162555D+01  0.361039D+00  0.573471D+00  0.254739D+01
      6  -0.407994D+00 -0.636217D+00  0.239605D+00  0.113025D+01 -0.245707D+00
                16            17            18            19            20 
      1  -0.503317D+01 -0.115939D+00  0.839772D+01 -0.337146D+02 -0.788424D+01
      2  -0.357156D+00 -0.289295D+01  0.767472D+01  0.192416D+02  0.712023D+01
      3   0.539033D+01  0.300888D+01 -0.160724D+02  0.144730D+02  0.764015D+00
      4  -0.310015D+01 -0.833264D+00 -0.331191D+01 -0.111847D+02 -0.135858D+02
      5  -0.421992D+00 -0.134676D+01  0.479252D+01  0.631493D+01  0.407647D+00
      6  -0.400688D+01  0.350088D+00  0.723882D+01  0.275744D+01  0.240005D+01
                21            22            23            24            25 
      1   0.329842D+00 -0.180018D+01  0.980573D+01  0.619880D+00  0.869180D+01
      2  -0.487560D+01  0.282456D+01 -0.145747D+02 -0.153479D+01 -0.607575D+01
      3   0.454576D+01 -0.102438D+01  0.476900D+01  0.914912D+00 -0.261606D+01
      4   0.252173D+01 -0.177919D+01  0.798060D+01 -0.123049D+01  0.423902D+01
      5  -0.140026D+02 -0.445789D+00 -0.147880D+01  0.197593D+01  0.127589D+01
      6   0.152804D+01 -0.138963D+01 -0.322870D+01 -0.686365D+01 -0.165883D+01
                26            27            28            29            30 
      1  -0.838047D+00 -0.745366D+01 -0.160057D+01 -0.116097D+01 -0.728101D+00
      2  -0.712378D+00 -0.305517D+01  0.651000D+01  0.294541D-01  0.933677D+00
      3   0.155043D+01  0.105088D+02 -0.490942D+01  0.113151D+01 -0.205576D+00
      4   0.471609D+01 -0.960760D+00  0.517985D+01  0.155666D+02 -0.728977D+00
      5  -0.115797D+01  0.721086D+01 -0.362772D+00  0.777406D-01  0.629327D+01
      6   0.165955D+01  0.174017D+01 -0.165379D+01 -0.406094D+00 -0.143794D+01
                31            32            33            34            35 
      1  -0.534101D+00 -0.267927D+02 -0.203253D+01  0.830667D-01  0.257500D+00
      2  -0.236699D+01  0.392821D+02  0.149373D+01  0.762226D+00  0.163474D+00
      3   0.290109D+01 -0.124894D+02  0.538802D+00 -0.845293D+00 -0.420973D+00
      4   0.108482D+02 -0.101332D+01  0.112755D+01 -0.143345D+01 -0.697054D+00
      5   0.504810D+00  0.152699D+01 -0.197399D+01  0.359908D+01  0.132976D+01
      6   0.847687D+00  0.435183D+01  0.142810D+02 -0.225948D+01  0.127002D+02
                36            37            38            39            40 
      1  -0.843818D+01 -0.268403D+01 -0.499489D+00 -0.129383D+02 -0.812023D+01
      2   0.471023D+01  0.789163D+00 -0.176550D+01  0.876029D+01  0.552379D+01
      3   0.372796D+01  0.189486D+01  0.226499D+01  0.417805D+01  0.259644D+01
      4   0.438458D+00 -0.236798D+00  0.694200D+01  0.272433D+01  0.101864D+02
      5   0.209692D+00 -0.173028D+02  0.320432D+01  0.313750D+01  0.349683D+01
      6   0.148227D+01  0.222879D+01 -0.108357D+01 -0.118824D+01 -0.100917D+01
                41            42            43            44            45 
      1   0.413633D+00  0.114737D+01 -0.251422D+02  0.469709D+01 -0.539556D+01
      2   0.705121D+01 -0.154467D+01  0.151474D+02 -0.127991D+01 -0.184479D+01
      3  -0.746484D+01  0.397296D+00  0.999480D+01 -0.341718D+01  0.724035D+01
      4  -0.775416D+01 -0.373980D+01  0.647821D+01 -0.576038D+01 -0.116372D+01
      5  -0.448194D+01 -0.302131D+01  0.162506D+01 -0.283337D+01 -0.112179D+02
      6   0.689707D+00  0.584104D+01  0.104772D+01  0.376211D+01  0.266983D+01
                46            47            48            49            50 
      1  -0.223444D+01  0.441584D+01 -0.933739D+00  0.194554D+01 -0.138975D+02
      2   0.339153D+01 -0.635740D+01 -0.148112D+01 -0.534861D+01  0.276382D+02
      3  -0.115709D+01  0.194156D+01  0.241486D+01  0.340307D+01 -0.137407D+02
      4   0.133751D+02  0.221254D+01  0.344738D+01  0.958607D+01 -0.139189D+02
      5  -0.381163D+01  0.224585D+01 -0.675069D+01  0.125693D+01 -0.856198D+00
      6   0.442642D+01 -0.188984D+01  0.138235D+02 -0.277589D+01  0.425530D-02
                51            52            53            54            55 
      1   0.101336D+01  0.402808D-02  0.102037D+01 -0.106237D+02  0.672227D+02
      2   0.691845D+00 -0.235501D+01  0.824607D+00  0.782831D+01 -0.402742D+02
      3  -0.170521D+01  0.235098D+01 -0.184498D+01  0.279544D+01 -0.269485D+02
      4  -0.232660D+01  0.449782D+01 -0.207894D+01  0.123132D+02  0.217444D+02
      5  -0.210169D+01 -0.695333D+01  0.299139D+01  0.215106D+01 -0.890868D+01
      6   0.736501D+01  0.147329D+02  0.635055D+01 -0.442992D+01 -0.245244D+01
                56            57            58            59            60 
      1   0.279359D+01 -0.397466D+01  0.243780D+01  0.360960D+01  0.509622D+00
      2   0.226262D+01  0.596965D+01  0.936390D+00  0.263326D+01 -0.196274D+00
      3  -0.505621D+01 -0.199500D+01 -0.337419D+01 -0.624286D+01 -0.313348D+00
      4   0.196749D+02 -0.216873D+01  0.161117D+02  0.601354D+01 -0.212290D+01
      5  -0.651712D+00  0.214579D+02 -0.185504D+00 -0.175206D+01  0.162767D+01
      6  -0.897952D+00  0.365301D+01 -0.141578D+01 -0.946217D+00  0.568382D+01
                61            62            63            64            65 
      1  -0.687667D+01  0.775799D+00  0.780019D+01 -0.198026D+00  0.378878D+00
      2   0.700596D+01 -0.444055D+00 -0.105893D+02 -0.388392D+01 -0.386045D+00
      3  -0.129292D+00 -0.331744D+00  0.278916D+01  0.408194D+01  0.716712D-02
      4  -0.258352D+01 -0.389423D+01  0.531328D+01  0.129056D+01  0.202597D+01
      5   0.194709D+02  0.205086D+01 -0.104475D+02 -0.167758D+01  0.119961D+00
      6   0.637283D+01  0.585728D+01 -0.374567D+01 -0.113399D+01 -0.950058D+00
                66            67            68            69            70 
      1   0.153301D+01  0.785339D-01 -0.304292D+01  0.676279D+00  0.163599D+01
      2   0.182092D+01  0.442806D+00  0.620261D+00 -0.227701D+01  0.293893D+01
      3  -0.335393D+01 -0.521340D+00  0.242266D+01  0.160073D+01 -0.457491D+01
      4  -0.977194D+00  0.213486D+01  0.521666D+00 -0.336159D+00 -0.128902D+01
      5   0.670778D+01  0.168324D+00 -0.114707D+01 -0.219422D+00  0.469560D+01
      6   0.146745D+01 -0.954132D+00 -0.151462D+01  0.543321D+01  0.194383D+01
                71            72            73            74            75 
      1   0.246845D+01 -0.170297D+02  0.740606D+01  0.375402D+01 -0.139653D+01
      2  -0.128944D+01 -0.144163D+02  0.110324D+01  0.366333D+01  0.564031D-01
      3  -0.117901D+01  0.314460D+02 -0.850929D+01 -0.741735D+01  0.134013D+01
      4   0.733993D+00  0.129385D+01  0.129020D+02  0.151564D+02 -0.138745D+01
      5   0.520037D+00 -0.470847D+01 -0.840031D+00  0.311040D-01  0.267080D+01
      6   0.523505D+01 -0.100359D+02 -0.596903D+00  0.200929D+00  0.162572D+01
                76            77            78            79            80 
      1   0.384047D+01 -0.602276D+01  0.335623D+00 -0.274497D+01  0.540228D+00
      2   0.565334D+01  0.231266D+02 -0.221795D+01  0.542495D+00 -0.313936D+01
      3  -0.949381D+01 -0.171038D+02  0.188232D+01  0.220248D+01  0.259913D+01
      4   0.182988D+02  0.301672D+02 -0.181425D+01 -0.324930D+01 -0.476383D+01
      5   0.700932D+00 -0.555207D+00  0.368143D+01  0.309081D+01  0.420790D+01
      6   0.932182D+00  0.811855D+00  0.475693D+01  0.231247D+01  0.509954D+01
                81            82            83            84            85 
      1  -0.214865D+01 -0.194191D+01  0.727090D+00  0.473870D+01 -0.169670D+01
      2   0.130409D+01 -0.110466D+01  0.514756D+00 -0.984734D+00  0.198673D+01
      3   0.844561D+00  0.304657D+01 -0.124185D+01 -0.375397D+01 -0.290030D+00
      4   0.481046D+01 -0.187452D+00  0.250937D+01  0.640724D+00  0.262750D+01
      5  -0.627121D+00  0.107505D+01  0.198748D-01  0.332284D+01 -0.132359D+00
      6  -0.945879D+00  0.897793D+00 -0.107548D+01 -0.192648D+01  0.178772D+00
                86            87            88            89            90 
      1  -0.206772D+01 -0.103450D+01  0.468455D+01 -0.314845D+01 -0.180240D+02
      2   0.424863D+00  0.192163D+01 -0.314656D+01  0.179306D+01 -0.137648D+02
      3   0.164286D+01 -0.887132D+00 -0.153800D+01  0.135539D+01  0.317888D+02
      4   0.166750D+01  0.210668D+01  0.160471D+01  0.266485D+01  0.245767D+01
      5   0.195776D+01 -0.101084D+01  0.585978D+01  0.146219D+01  0.183898D+02
      6   0.124882D+01  0.497969D+01  0.397447D+00  0.538666D+01  0.112155D+02
                91            92            93            94            95 
      1   0.338748D+01  0.938898D+01  0.139849D+01  0.189420D+01  0.669126D+00
      2  -0.333276D+01 -0.115102D+02 -0.773605D+00 -0.365685D+01  0.741672D+00
      3  -0.547248D-01  0.212120D+01 -0.624888D+00  0.176264D+01 -0.141080D+01
      4  -0.120166D+02 -0.955530D+00  0.132352D+01  0.620152D+00 -0.496890D+01
      5   0.328658D+00  0.500020D+00 -0.152810D+01  0.594310D+00 -0.872446D-01
      6   0.214359D+01 -0.100983D+01 -0.350638D+01 -0.235082D+00  0.331827D+00
                96            97            98            99           100 
      1   0.236708D+00 -0.227339D-01 -0.667615D+00 -0.117204D+01  0.528477D+01
      2   0.564685D-01  0.126983D-01  0.710288D+00 -0.169728D+00 -0.255599D+01
      3  -0.293176D+00  0.100357D-01 -0.426736D-01  0.134176D+01 -0.272879D+01
      4  -0.348859D+00  0.170489D+01 -0.167690D+00 -0.137117D+01 -0.885329D+01
      5  -0.197284D+01  0.127827D+01 -0.503036D+00 -0.876670D+00 -0.541291D+01
      6   0.544808D+00 -0.172776D+01  0.227598D+01  0.978432D+00  0.513318D+01
               101           102           103           104           105 
      1  -0.111363D+01 -0.251818D+01 -0.141744D+01 -0.164341D+01  0.140407D-01
      2  -0.513518D+00  0.207931D+01  0.895541D+00  0.244457D+01  0.137054D+01
      3   0.162715D+01  0.438866D+00  0.521903D+00 -0.801164D+00 -0.138458D+01
      4   0.536981D+01  0.527439D+01  0.212463D+01 -0.449965D+00 -0.158417D+01
      5   0.159880D+01  0.788562D+01  0.200431D+00 -0.119622D+01 -0.143474D+00
      6  -0.195182D+01 -0.816076D+01 -0.113965D+01  0.655935D+00  0.152660D+01
               106           107           108           109           110 
      1  -0.324501D+01 -0.235593D+01  0.225836D+00  0.103028D+02 -0.242779D+01
      2   0.337488D+01  0.368538D+01 -0.542682D+01 -0.311554D+01 -0.133530D+01
      3  -0.129872D+00 -0.132945D+01  0.520098D+01 -0.718724D+01  0.376309D+01
      4   0.760386D+01 -0.428905D+01 -0.771722D+01 -0.186078D+02  0.105644D+02
      5   0.775277D+01 -0.242238D+01 -0.122399D+02  0.102877D+02 -0.405533D+01
      6  -0.852149D+01  0.389372D+01  0.158127D+02 -0.948939D+01  0.465573D+01
               111           112           113           114           115 
      1   0.393432D+01 -0.156118D+01 -0.235208D+01 -0.315474D+00  0.327017D+01
      2  -0.168864D+01 -0.103060D+01  0.483511D+01 -0.154512D+01 -0.208348D+01
      3  -0.224568D+01  0.259178D+01 -0.248303D+01  0.186059D+01 -0.118669D+01
      4  -0.883124D+01  0.725224D+01 -0.337398D+01  0.390418D+01 -0.113801D+02
      5   0.934846D+01 -0.177579D+01  0.218855D+01 -0.132626D+01  0.100667D+02
      6  -0.884132D+01  0.404362D+01 -0.228057D+01  0.428422D+01 -0.105979D+02
               116           117           118           119           120 
      1   0.106644D+01  0.122983D+01  0.441164D+02 -0.844856D+01  0.109963D+02
      2  -0.249746D+01 -0.327178D+01 -0.247027D+02  0.413491D+01 -0.622227D+01
      3   0.143102D+01  0.204195D+01 -0.194137D+02  0.431365D+01 -0.477406D+01
      4   0.564766D+01 -0.957856D+01 -0.973358D+01  0.672077D+01 -0.279888D+01
      5  -0.396115D+01  0.974919D+01  0.141406D+02 -0.287490D+01  0.968931D+01
      6   0.600216D+01 -0.112557D+02 -0.313776D+01  0.123503D+01 -0.130779D+01
               121           122           123           124           125 
      1  -0.540658D+01  0.425317D+01 -0.126319D+01  0.190767D+02 -0.404478D+01
      2   0.250440D+01 -0.134316D+01  0.384373D+00 -0.120585D+02  0.250658D+01
      3   0.290219D+01 -0.291001D+01  0.878819D+00 -0.701816D+01  0.153820D+01
      4   0.763368D+01 -0.391024D+01  0.245545D+01 -0.492713D+01  0.372535D+01
      5  -0.185539D+01  0.252199D+01 -0.142441D+01  0.136943D+02 -0.284645D+01
      6   0.155625D+01 -0.841602D+00  0.176017D+01 -0.246352D+01  0.172815D+01
               126 
      1   0.910393D+01
      2  -0.684803D+01
      3  -0.225590D+01
      4  -0.269478D+01
      5   0.851535D+01
      6  -0.175069D+01

 ----------------------------------------------------------------------

 Electric dipole moment (input orientation):
 (Debye = 10**-18 statcoulomb cm , SI units = C m)
                  (au)            (Debye)         (10**-30 SI)
   Tot        0.168203D+01      0.427530D+01      0.142609D+02
   x          0.154871D+01      0.393643D+01      0.131305D+02
   y          0.643250D+00      0.163498D+01      0.545370D+01
   z          0.130228D+00      0.331007D+00      0.110412D+01

 Dipole polarizability, Alpha (input orientation).
 (esu units = cm**3 , SI units = C**2 m**2 J**-1)
 Alpha(0;0):
               (au)            (10**-24 esu)      (10**-40 SI)
   iso        0.545377D+02      0.808165D+01      0.899205D+01
   aniso      0.174382D+02      0.258407D+01      0.287517D+01
   xx         0.632193D+02      0.936814D+01      0.104235D+02
   yx        -0.258434D+01     -0.382959D+00     -0.426099D+00
   yy         0.562968D+02      0.834233D+01      0.928209D+01
   zx        -0.722744D+00     -0.107100D+00     -0.119164D+00
   zy         0.651251D+00      0.965054D-01      0.107377D+00
   zz         0.440969D+02      0.653448D+01      0.727059D+01

 Dipole polarizability, Alpha (input orientation).
 (esu units = cm**3 , SI units = C**2 m**2 J**-1)
 Alpha(-w;w) w=  514.5nm:
                  (au)         (10**-24 esu)      (10**-40 SI)
   iso        0.588059D+02      0.871413D+01      0.969578D+01
   aniso      0.178130D+02      0.263962D+01      0.293697D+01
   xx         0.674447D+02      0.999428D+01      0.111201D+02
   yx        -0.213840D+01     -0.316878D+00     -0.352574D+00
   yy         0.611054D+02      0.905488D+01      0.100749D+02
   zx        -0.103390D+01     -0.153208D+00     -0.170467D+00
   zy         0.586327D+00      0.868847D-01      0.966722D-01
   zz         0.478675D+02      0.709323D+01      0.789229D+01

 ----------------------------------------------------------------------

 Dipole orientation:
     6         -0.54354721          0.10789743          2.81323632
     6          0.20027468          1.35873309          0.31343411
     6          0.08798134         -0.48685048         -1.94270076
     8          1.23434714         -2.72438941         -1.60337706
     8          1.27950892         -1.82280845          3.38001315
     7         -1.32574102          3.60760059         -0.04667247
     8         -0.92916588          0.03841745         -3.90150443
     1          2.17943380          1.92969780          0.51026694
     1         -0.54471018          1.55745160          4.27791968
     1         -2.44299371         -0.70225701          2.67219370
     1          1.73880016         -2.88813589          0.16930590
     1         -2.99679917          3.12300562         -0.85395043
     1         -0.47934174          4.76969363         -1.30899538
     1          0.68001989         -2.85109160          4.75510032

 Electric dipole moment (dipole orientation):
 (Debye = 10**-18 statcoulomb cm , SI units = C m)
                  (au)            (Debye)         (10**-30 SI)
   Tot        0.168203D+01      0.427530D+01      0.142609D+02
   x          0.000000D+00      0.000000D+00      0.000000D+00
   y          0.000000D+00      0.000000D+00      0.000000D+00
   z          0.168203D+01      0.427530D+01      0.142609D+02

 Dipole polarizability, Alpha (dipole orientation).
 (esu units = cm**3 , SI units = C**2 m**2 J**-1)
 Alpha(0;0):
               (au)            (10**-24 esu)      (10**-40 SI)
   iso        0.545377D+02      0.808165D+01      0.899205D+01
   aniso      0.174382D+02      0.258407D+01      0.287517D+01
   xx         0.473045D+02      0.700980D+01      0.779945D+01
   yx        -0.612553D+01     -0.907710D+00     -0.100996D+01
   yy         0.561007D+02      0.831326D+01      0.924975D+01
   zx         0.315031D+01      0.466828D+00      0.519416D+00
   zy        -0.323421D+01     -0.479260D+00     -0.533249D+00
   zz         0.602079D+02      0.892189D+01      0.992694D+01

 Dipole polarizability, Alpha (dipole orientation).
 (esu units = cm**3 , SI units = C**2 m**2 J**-1)
 Alpha(-w;w) w=  514.5nm:
                  (au)         (10**-24 esu)      (10**-40 SI)
   iso        0.588059D+02      0.871413D+01      0.969578D+01
   aniso      0.178130D+02      0.263962D+01      0.293697D+01
   xx         0.512276D+02      0.759114D+01      0.844628D+01
   yx        -0.634529D+01     -0.940275D+00     -0.104620D+01
   yy         0.604084D+02      0.895160D+01      0.996000D+01
   zx         0.329516D+01      0.488293D+00      0.543299D+00
   zy        -0.260629D+01     -0.386213D+00     -0.429720D+00
   zz         0.647816D+02      0.959965D+01      0.106811D+02

 ----------------------------------------------------------------------
 1\1\GINC-CPN-U23-34\Freq\RwB97XD\Gen\C3H7N1O3\PIERPA\12-Aug-2021\0\\#P
  wB97XD/Gen Integral=UltraFineGrid SCF=(NoSymm,MaxCyc=120) Polar=ROA G
 uess=Read Geom=Check CPHF=RdFreq\\ROA calculations.\\0,1\C,1.29073,0.7
 12663,0.358259\C,-0.059673,0.650207,-0.359706\C,-0.852428,-0.63102,-0.
 023937\O,-0.170827,-1.783936,-0.115771\O,2.106421,-0.370921,-0.116056\
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 ALMOST ANYTHING IS EASIER TO GET INTO THAN OUT OF.

                         -- AGNES ALLEN'S LAW FROM
                PAUL DICKSON'S "THE OFFICIAL RULES"
 Job cpu time:       0 days  0 hours 38 minutes 56.4 seconds.
 Elapsed time:       0 days  0 hours  4 minutes 53.5 seconds.
 File lengths (MBytes):  RWF=    129 Int=      0 D2E=      0 Chk=      6 Scr=      2
 Normal termination of Gaussian 16 at Thu Aug 12 22:28:03 2021.
